1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid

C16H20BrFO2 — CID 65401281

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(Cc2ccc(F)cc2Br)(C(=O)O)C1
InChIInChI=1S/C16H20BrFO2/c1-2-11-4-3-7-16(9-11,15(19)20)10-12-5-6-13(18)8-14(12)17/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,20)
InChIKeyKAHXRYPFANACOS-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.80
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid

1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid (PubChem CID 65401281) has the molecular formula C16H20BrFO2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
PubChem CID65401281
Molecular FormulaC16H20BrFO2
Molecular Weight343.24 g/mol
Exact Mass342.06
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(Cc2ccc(F)cc2Br)(C(=O)O)C1
InChIInChI=1S/C16H20BrFO2/c1-2-11-4-3-7-16(9-11,15(19)20)10-12-5-6-13(18)8-14(12)17/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,20)
InChIKeyKAHXRYPFANACOS-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65393451
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65403118
1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65402506
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65415116
1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423928
1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65401902
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 65151801
3-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 116539896
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
CID 103041924
[1-[(2-bromo-4-fluorophenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62553023

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid (CID 65401281) is 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid is CCC1CCCC(Cc2ccc(F)cc2Br)(C(=O)O)C1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
The InChIKey is KAHXRYPFANACOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO2/c1-2-11-4-3-7-16(9-11,15(19)20)10-12-5-6-13(18)8-14(12)17/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,20).
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid has a molecular weight of 343.24 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65401281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).