6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

C125H152BrF15N2O12 — CID 160899487

IUPAC6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1CCC(O)CC1.CC1CCC(Oc2ccc3cc(C(C)Br)ccc3c2C(F)(F)F)CC1.CC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.CC1CCC(Oc2ccc3cc(C(C)O)ccc3c2C(F)(F)F)CC1.CC1CCC(Oc2ccc3cc(C=O)ccc3c2C(F)(F)F)CC1.COC(=O)C1CC2CCCC(C1)N2C(C)c1ccc2c(C(F)(F)F)c(OC3CCC(C)CC3)ccc2c1
InChIInChI=1S/C30H38F3NO3.C29H36F3NO3.C20H22BrF3O.C20H23F3O2.C19H19F3O2.C7H14O/c1-18-7-11-25(12-8-18)37-27-14-10-21-15-20(9-13-26(21)28(27)30(31,32)33)19(2)34-23-5-4-6-24(34)17-22(16-23)29(35)36-3;1-17-6-10-24(11-7-17)36-26-13-9-20-14-19(8-12-25(20)27(26)29(30,31)32)18(2)33-22-4-3-5-23(33)16-21(15-22)28(34)35;1-12-3-7-16(8-4-12)25-18-10-6-15-11-14(13(2)21)5-9-17(15)19(18)20(22,23)24;1-12-3-7-16(8-4-12)25-18-10-6-15-11-14(13(2)24)5-9-17(15)19(18)20(21,22)23;1-12-2-6-15(7-3-12)24-17-9-5-14-10-13(11-23)4-8-16(14)18(17)19(20,21)22;1-6-2-4-7(8)5-3-6/h9-10,13-15,18-19,22-25H,4-8,11-12,16-17H2,1-3H3;8-9,12-14,17-18,21-24H,3-7,10-11,15-16H2,1-2H3,(H,34,35);5-6,9-13,16H,3-4,7-8H2,1-2H3;5-6,9-13,16,24H,3-4,7-8H2,1-2H3;4-5,8-12,15H,2-3,6-7H2,1H3;6-8H,2-5H2,1H3
InChIKeySPHSAQGCGVZPOR-UHFFFAOYSA-N
MW2239.47 g/mol
LogP35.61
Rot. Bonds19

About 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 160899487) has the molecular formula C125H152BrF15N2O12 and a molecular weight of 2239.47 g/mol. Its IUPAC name is 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID160899487
Molecular FormulaC125H152BrF15N2O12
Molecular Weight2239.47 g/mol
Exact Mass2237.03
IUPAC Name6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1CCC(O)CC1.CC1CCC(Oc2ccc3cc(C(C)Br)ccc3c2C(F)(F)F)CC1.CC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.CC1CCC(Oc2ccc3cc(C(C)O)ccc3c2C(F)(F)F)CC1.CC1CCC(Oc2ccc3cc(C=O)ccc3c2C(F)(F)F)CC1.COC(=O)C1CC2CCCC(C1)N2C(C)c1ccc2c(C(F)(F)F)c(OC3CCC(C)CC3)ccc2c1
InChIInChI=1S/C30H38F3NO3.C29H36F3NO3.C20H22BrF3O.C20H23F3O2.C19H19F3O2.C7H14O/c1-18-7-11-25(12-8-18)37-27-14-10-21-15-20(9-13-26(21)28(27)30(31,32)33)19(2)34-23-5-4-6-24(34)17-22(16-23)29(35)36-3;1-17-6-10-24(11-7-17)36-26-13-9-20-14-19(8-12-25(20)27(26)29(30,31)32)18(2)33-22-4-3-5-23(33)16-21(15-22)28(34)35;1-12-3-7-16(8-4-12)25-18-10-6-15-11-14(13(2)21)5-9-17(15)19(18)20(22,23)24;1-12-3-7-16(8-4-12)25-18-10-6-15-11-14(13(2)24)5-9-17(15)19(18)20(21,22)23;1-12-2-6-15(7-3-12)24-17-9-5-14-10-13(11-23)4-8-16(14)18(17)19(20,21)22;1-6-2-4-7(8)5-3-6/h9-10,13-15,18-19,22-25H,4-8,11-12,16-17H2,1-3H3;8-9,12-14,17-18,21-24H,3-7,10-11,15-16H2,1-2H3,(H,34,35);5-6,9-13,16H,3-4,7-8H2,1-2H3;5-6,9-13,16,24H,3-4,7-8H2,1-2H3;4-5,8-12,15H,2-3,6-7H2,1H3;6-8H,2-5H2,1H3
InChIKeySPHSAQGCGVZPOR-UHFFFAOYSA-N
XLogP35.61
TPSA173.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002239.47
LogP ≤ 535.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235923
9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025905
9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane
CID 126489058
8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 157283055
1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
CID 134526851
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 144562488
3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 90026730
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propan-1-ol
CID 90032710

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (CID 160899487) is 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is CC1CCC(O)CC1.CC1CCC(Oc2ccc3cc(C(C)Br)ccc3c2C(F)(F)F)CC1.CC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.CC1CCC(Oc2ccc3cc(C(C)O)ccc3c2C(F)(F)F)CC1.CC1CCC(Oc2ccc3cc(C=O)ccc3c2C(F)(F)F)CC1.COC(=O)C1CC2CCCC(C1)N2C(C)c1ccc2c(C(F)(F)F)c(OC3CCC(C)CC3)ccc2c1.
What is the InChIKey of 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is SPHSAQGCGVZPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3NO3.C29H36F3NO3.C20H22BrF3O.C20H23F3O2.C19H19F3O2.C7H14O/c1-18-7-11-25(12-8-18)37-27-14-10-21-15-20(9-13-26(21)28(27)30(31,32)33)19(2)34-23-5-4-6-24(34)17-22(16-23)29(35)36-3;1-17-6-10-24(11-7-17)36-26-13-9-20-14-19(8-12-25(20)27(26)29(30,31)32)18(2)33-22-4-3-5-23(33)16-21(15-22)28(34)35;1-12-3-7-16(8-4-12)25-18-10-6-15-11-14(13(2)21)5-9-17(15)19(18)20(22,23)24;1-12-3-7-16(8-4-12)25-18-10-6-15-11-14(13(2)24)5-9-17(15)19(18)20(21,22)23;1-12-2-6-15(7-3-12)24-17-9-5-14-10-13(11-23)4-8-16(14)18(17)19(20,21)22;1-6-2-4-7(8)5-3-6/h9-10,13-15,18-19,22-25H,4-8,11-12,16-17H2,1-3H3;8-9,12-14,17-18,21-24H,3-7,10-11,15-16H2,1-2H3,(H,34,35);5-6,9-13,16H,3-4,7-8H2,1-2H3;5-6,9-13,16,24H,3-4,7-8H2,1-2H3;4-5,8-12,15H,2-3,6-7H2,1H3;6-8H,2-5H2,1H3.
What are the key properties of 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 2239.47 g/mol, XLogP of 35.61, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 160899487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).