2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

C16H20BrFO2 — CID 81020759

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)C(Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C16H20BrFO2/c1-16(2)6-5-13(15(19)20)11(9-16)7-10-3-4-12(18)8-14(10)17/h3-4,8,11,13H,5-7,9H2,1-2H3,(H,19,20)
InChIKeyNVOMWJPICSGLOB-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.66
Rot. Bonds3

About 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 81020759) has the molecular formula C16H20BrFO2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID81020759
Molecular FormulaC16H20BrFO2
Molecular Weight343.24 g/mol
Exact Mass342.06
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)C(Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C16H20BrFO2/c1-16(2)6-5-13(15(19)20)11(9-16)7-10-3-4-12(18)8-14(10)17/h3-4,8,11,13H,5-7,9H2,1-2H3,(H,19,20)
InChIKeyNVOMWJPICSGLOB-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021177
2-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 106870919
2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020954
2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-amine
CID 81014650
[2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81012625
4,4-dimethyl-2-[(4-propan-2-ylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 81013895
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65393451
(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086257
2-bromo-1-(cyclopropylmethyl)-4-fluorobenzene
CID 165123188
2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020545
3-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 116539896
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone
CID 116604035

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (CID 81020759) is 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is CC1(C)CCC(C(=O)O)C(Cc2ccc(F)cc2Br)C1.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is NVOMWJPICSGLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO2/c1-16(2)6-5-13(15(19)20)11(9-16)7-10-3-4-12(18)8-14(10)17/h3-4,8,11,13H,5-7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 343.24 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).