1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C14H16BrClO3 — CID 112745352

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2Cl)CCC(O)CC1
InChIInChI=1S/C14H16BrClO3/c15-10-2-1-9(12(16)7-10)8-14(13(18)19)5-3-11(17)4-6-14/h1-2,7,11,17H,3-6,8H2,(H,18,19)
InChIKeySJCCJWIHGVGVBL-UHFFFAOYSA-N
MW347.64 g/mol
LogP3.65
Rot. Bonds3

About 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid

1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 112745352) has the molecular formula C14H16BrClO3 and a molecular weight of 347.64 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID112745352
Molecular FormulaC14H16BrClO3
Molecular Weight347.64 g/mol
Exact Mass346.00
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2Cl)CCC(O)CC1
InChIInChI=1S/C14H16BrClO3/c15-10-2-1-9(12(16)7-10)8-14(13(18)19)5-3-11(17)4-6-14/h1-2,7,11,17H,3-6,8H2,(H,18,19)
InChIKeySJCCJWIHGVGVBL-UHFFFAOYSA-N
XLogP3.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 106865439
1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 106870540
1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424709
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 112745350
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424139
1-[(4-bromo-2-chlorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 113471149
4-hydroxy-1-[(4-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 112745348
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 112745352) is 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1(Cc2ccc(Br)cc2Cl)CCC(O)CC1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is SJCCJWIHGVGVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO3/c15-10-2-1-9(12(16)7-10)8-14(13(18)19)5-3-11(17)4-6-14/h1-2,7,11,17H,3-6,8H2,(H,18,19).
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 347.64 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 112745352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).