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

C17H22F2O2 — CID 81013566

IUPAC2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C17H22F2O2/c1-10(2)11-4-6-15(17(20)21)13(7-11)8-12-3-5-14(18)9-16(12)19/h3,5,9-11,13,15H,4,6-8H2,1-2H3,(H,20,21)
InChIKeyFJGOJOOMNCICKK-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.28
Rot. Bonds4

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

2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 81013566) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID81013566
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C17H22F2O2/c1-10(2)11-4-6-15(17(20)21)13(7-11)8-12-3-5-14(18)9-16(12)19/h3,5,9-11,13,15H,4,6-8H2,1-2H3,(H,20,21)
InChIKeyFJGOJOOMNCICKK-UHFFFAOYSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 102568503
2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020336
2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013569
2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020545
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene
CID 63472251
2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020954
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81021387
2-[(2-amino-4-pyridinyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020825
2-[(4-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114862572
2-[(2-chloro-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 102616757
1-bromo-2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-fluorobenzene
CID 63471295
2-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103051728

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 81013566) is 2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(C(=O)O)C(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is FJGOJOOMNCICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-10(2)11-4-6-15(17(20)21)13(7-11)8-12-3-5-14(18)9-16(12)19/h3,5,9-11,13,15H,4,6-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 296.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81013566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).