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

C16H20ClFO2 — CID 107889008

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(Cl)c(F)c2)(C(=O)O)CC1
InChIInChI=1S/C16H20ClFO2/c1-2-11-5-7-16(8-6-11,15(19)20)10-12-3-4-13(17)14(18)9-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyHTSHZYFYIVEKAN-UHFFFAOYSA-N
MW298.78 g/mol
LogP4.69
Rot. Bonds4

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

1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 107889008) has the molecular formula C16H20ClFO2 and a molecular weight of 298.78 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID107889008
Molecular FormulaC16H20ClFO2
Molecular Weight298.78 g/mol
Exact Mass298.11
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(Cl)c(F)c2)(C(=O)O)CC1
InChIInChI=1S/C16H20ClFO2/c1-2-11-5-7-16(8-6-11,15(19)20)10-12-3-4-13(17)14(18)9-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyHTSHZYFYIVEKAN-UHFFFAOYSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
CID 103041924
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 107883803
1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393284
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 106870540
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 165484489
[1-[(4-chloro-3-fluorophenyl)methyl]-3-ethylcyclopentyl]methanamine
CID 107898531
4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 102879847

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 107889008) is 1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Cc2ccc(Cl)c(F)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is HTSHZYFYIVEKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFO2/c1-2-11-5-7-16(8-6-11,15(19)20)10-12-3-4-13(17)14(18)9-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 298.78 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107889008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).