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

C17H22BrFO2 — CID 65425496

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(Cc2ccc(Br)cc2F)(C(=O)O)CC1
InChIInChI=1S/C17H22BrFO2/c1-11(2)12-5-7-17(8-6-12,16(20)21)10-13-3-4-14(18)9-15(13)19/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyOFMUNPDXNCSQKE-UHFFFAOYSA-N
MW357.26 g/mol
LogP5.05
Rot. Bonds4

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

1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 65425496) has the molecular formula C17H22BrFO2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID65425496
Molecular FormulaC17H22BrFO2
Molecular Weight357.26 g/mol
Exact Mass356.08
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(Cc2ccc(Br)cc2F)(C(=O)O)CC1
InChIInChI=1S/C17H22BrFO2/c1-11(2)12-5-7-17(8-6-12,16(20)21)10-13-3-4-14(18)9-15(13)19/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyOFMUNPDXNCSQKE-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-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424139
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65422980
1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424709
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132459
1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423928
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450204
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 112745352
2-(4-bromo-2-fluorophenyl)-1-(4,4-difluorocyclohexyl)-N-ethylethanamine
CID 105137148

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 65425496) is 1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(Cc2ccc(Br)cc2F)(C(=O)O)CC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is OFMUNPDXNCSQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFO2/c1-11(2)12-5-7-17(8-6-12,16(20)21)10-13-3-4-14(18)9-15(13)19/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-[(4-bromo-2-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-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65425496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).