1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid

C16H20F2O2 — CID 65394534

IUPAC1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(F)cc2F)(C(=O)O)CC1
InChIInChI=1S/C16H20F2O2/c1-2-11-5-7-16(8-6-11,15(19)20)10-12-3-4-13(17)9-14(12)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyLPJKQBDNSGWITO-UHFFFAOYSA-N
MW282.33 g/mol
LogP4.18
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 65394534) has the molecular formula C16H20F2O2 and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID65394534
Molecular FormulaC16H20F2O2
Molecular Weight282.33 g/mol
Exact Mass282.14
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(F)cc2F)(C(=O)O)CC1
InChIInChI=1S/C16H20F2O2/c1-2-11-5-7-16(8-6-11,15(19)20)10-12-3-4-13(17)9-14(12)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyLPJKQBDNSGWITO-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423928
4-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 102879847
1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65401902
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 62197513
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(2,4-difluorophenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64513612
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 106870540
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65401281
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 65394534) is 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Cc2ccc(F)cc2F)(C(=O)O)CC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is LPJKQBDNSGWITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O2/c1-2-11-5-7-16(8-6-11,15(19)20)10-12-3-4-13(17)9-14(12)18/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,20).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 282.33 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65394534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).