methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate

C21H23F3O3 — CID 118235961

IUPACmethyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(C(F)(F)F)c(OC3C[C@H](C)C[C@@H](C)C3)ccc2c1
InChIInChI=1S/C21H23F3O3/c1-12-8-13(2)10-16(9-12)27-18-7-5-14-11-15(20(25)26-3)4-6-17(14)19(18)21(22,23)24/h4-7,11-13,16H,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyVJPOPWZIRDMOCY-CHWSQXEVSA-N
MW380.41 g/mol
LogP5.85
Rot. Bonds3

About methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate

methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate (PubChem CID 118235961) has the molecular formula C21H23F3O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate
PubChem CID118235961
Molecular FormulaC21H23F3O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Namemethyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(C(F)(F)F)c(OC3C[C@H](C)C[C@@H](C)C3)ccc2c1
InChIInChI=1S/C21H23F3O3/c1-12-8-13(2)10-16(9-12)27-18-7-5-14-11-15(20(25)26-3)4-6-17(14)19(18)21(22,23)24/h4-7,11-13,16H,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyVJPOPWZIRDMOCY-CHWSQXEVSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate with MolForge

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Related Compounds

[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone
CID 147090783
ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate
CID 144795480
2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
CID 134526851
azepan-1-yl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanone
CID 154046630
methyl 5-chloro-6-methoxynaphthalene-2-carboxylate
CID 154003587
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 90026730
methyl 2-(trifluoromethyl)-1H-indole-6-carboxylate
CID 73425268
1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 159287478
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate (CID 118235961) is methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate is COC(=O)c1ccc2c(C(F)(F)F)c(OC3C[C@H](C)C[C@@H](C)C3)ccc2c1.
What is the InChIKey of methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate?
The InChIKey is VJPOPWZIRDMOCY-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H23F3O3/c1-12-8-13(2)10-16(9-12)27-18-7-5-14-11-15(20(25)26-3)4-6-17(14)19(18)21(22,23)24/h4-7,11-13,16H,8-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate?
methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate has a molecular weight of 380.41 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 118235961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).