4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid

C13H14BrClO2 — CID 164528346

IUPAC4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(Br)c(Cl)c2)CC1
InChIInChI=1S/C13H14BrClO2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h5-9H,1-4H2,(H,16,17)
InChIKeyKHGCWCQSXRXIIK-UHFFFAOYSA-N
MW317.61 g/mol
LogP4.46
Rot. Bonds2

About 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid

4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 164528346) has the molecular formula C13H14BrClO2 and a molecular weight of 317.61 g/mol. Its IUPAC name is 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid
PubChem CID164528346
Molecular FormulaC13H14BrClO2
Molecular Weight317.61 g/mol
Exact Mass315.99
IUPAC Name4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(Br)c(Cl)c2)CC1
InChIInChI=1S/C13H14BrClO2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h5-9H,1-4H2,(H,16,17)
InChIKeyKHGCWCQSXRXIIK-UHFFFAOYSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792
2-(2-bromo-5-cyclopropylphenyl)acetic acid
CID 68804800
4-(2-chlorophenyl)cyclohexane-1-carboxylic acid
CID 18597617
3-[[2-(4-bromo-3-chlorophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 146133148
4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 19746986
4-[(2-bromo-5-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103887689
4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid
CID 116997142
(4-bromo-3-chlorophenyl)-(4-cyclobutylphenyl)methanol
CID 115836272
2-(4-bromo-3-chlorophenyl)cyclopentan-1-one
CID 130040614
(2-bromo-5-cyclopropylphenyl) acetate
CID 150310157
cyclopropanecarboxylic acid;3,4-dichloroaniline
CID 70417782
4-(1H-pyrrol-3-yl)cyclohexane-1-carboxylic acid
CID 116962969

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid (CID 164528346) is 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2ccc(Br)c(Cl)c2)CC1.
What is the InChIKey of 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is KHGCWCQSXRXIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h5-9H,1-4H2,(H,16,17).
What are the key properties of 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid?
4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 317.61 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chlorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164528346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).