1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid

C17H22BrFO2 — CID 65422980

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(Cc2ccc(F)c(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C17H22BrFO2/c1-11(2)13-5-7-17(8-6-13,16(20)21)10-12-3-4-15(19)14(18)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,20,21)
InChIKeySWCSPPWORXDWHC-UHFFFAOYSA-N
MW357.26 g/mol
LogP5.05
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid

1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 65422980) has the molecular formula C17H22BrFO2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID65422980
Molecular FormulaC17H22BrFO2
Molecular Weight357.26 g/mol
Exact Mass356.08
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(Cc2ccc(F)c(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C17H22BrFO2/c1-11(2)13-5-7-17(8-6-13,16(20)21)10-12-3-4-15(19)14(18)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,20,21)
InChIKeySWCSPPWORXDWHC-UHFFFAOYSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 65391381
1-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424139
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65086513
1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424709
2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013569
1-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82291603
2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanol
CID 65390212
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
[1-[(3-bromo-4-fluorophenyl)methyl]cyclopropyl]methanol
CID 66024777
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
CID 103041924

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 65422980) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(Cc2ccc(F)c(Br)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is SWCSPPWORXDWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFO2/c1-11(2)13-5-7-17(8-6-13,16(20)21)10-12-3-4-15(19)14(18)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 357.26 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65422980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).