7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene

C20H22BrF3O — CID 90027600

IUPAC7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene
SMILESCC1CCC(Oc2ccc3ccc(CCBr)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C20H22BrF3O/c1-13-2-7-16(8-3-13)25-18-9-6-15-5-4-14(10-11-21)12-17(15)19(18)20(22,23)24/h4-6,9,12-13,16H,2-3,7-8,10-11H2,1H3
InChIKeyFGXIBGTZNXWNOW-UHFFFAOYSA-N
MW415.29 g/mol
LogP6.75
Rot. Bonds4

About 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene

7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene (PubChem CID 90027600) has the molecular formula C20H22BrF3O and a molecular weight of 415.29 g/mol. Its IUPAC name is 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene
PubChem CID90027600
Molecular FormulaC20H22BrF3O
Molecular Weight415.29 g/mol
Exact Mass414.08
IUPAC Name7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene
SMILESCC1CCC(Oc2ccc3ccc(CCBr)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C20H22BrF3O/c1-13-2-7-16(8-3-13)25-18-9-6-15-5-4-14(10-11-21)12-17(15)19(18)20(22,23)24/h4-6,9,12-13,16H,2-3,7-8,10-11H2,1H3
InChIKeyFGXIBGTZNXWNOW-UHFFFAOYSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid
CID 152906420
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid
CID 90027905
2-[(3R)-1-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidin-3-yl]acetic acid
CID 90027830
2-[4-(1,1-difluoroethyl)cyclohexyl]oxy-6-propyl-1-(trifluoromethyl)naphthalene
CID 68607969
2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 73294145
[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanol
CID 90028445
2-[(3R)-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidin-3-yl]acetic acid
CID 90027349
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propan-1-ol
CID 90032710
9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane
CID 126489058
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 118255510
cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
CID 73293064

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene?
The IUPAC name of 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene (CID 90027600) is 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene.
What is the SMILES notation for 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene?
The canonical SMILES for 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene is CC1CCC(Oc2ccc3ccc(CCBr)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene?
The InChIKey is FGXIBGTZNXWNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3O/c1-13-2-7-16(8-3-13)25-18-9-6-15-5-4-14(10-11-21)12-17(15)19(18)20(22,23)24/h4-6,9,12-13,16H,2-3,7-8,10-11H2,1H3.
What are the key properties of 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene?
7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene has a molecular weight of 415.29 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene is sourced from PubChem (CID 90027600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).