1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

C16H20BrFO2 — CID 65391381

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(Cc2ccc(F)c(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C16H20BrFO2/c1-15(2)5-7-16(8-6-15,14(19)20)10-11-3-4-13(18)12(17)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyIGORGXDZHJVRTM-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.80
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 65391381) has the molecular formula C16H20BrFO2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID65391381
Molecular FormulaC16H20BrFO2
Molecular Weight343.24 g/mol
Exact Mass342.06
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(Cc2ccc(F)c(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C16H20BrFO2/c1-15(2)5-7-16(8-6-15,14(19)20)10-11-3-4-13(18)12(17)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyIGORGXDZHJVRTM-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65422980
1-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82291603
2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750208
[1-[(3-bromo-4-fluorophenyl)methyl]cyclopropyl]methanol
CID 66024777
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 105375889
1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543696
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137125
1-[(3-bromo-4-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080284
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanol
CID 65390212
1-[(6-methylnaphthalen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116928817

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (CID 65391381) is 1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is CC1(C)CCC(Cc2ccc(F)c(Br)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is IGORGXDZHJVRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO2/c1-15(2)5-7-16(8-6-15,14(19)20)10-11-3-4-13(18)12(17)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 343.24 g/mol, XLogP of 4.80, 3 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]-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65391381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).