2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

C15H18F2O2 — CID 81020545

IUPAC2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C15H18F2O2/c1-9-2-4-13(15(18)19)10(6-9)7-11-8-12(16)3-5-14(11)17/h3,5,8-10,13H,2,4,6-7H2,1H3,(H,18,19)
InChIKeyIBWWRNCEEGXJBI-UHFFFAOYSA-N
MW268.30 g/mol
LogP3.64
Rot. Bonds3

About 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 81020545) has the molecular formula C15H18F2O2 and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID81020545
Molecular FormulaC15H18F2O2
Molecular Weight268.30 g/mol
Exact Mass268.13
IUPAC Name2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C15H18F2O2/c1-9-2-4-13(15(18)19)10(6-9)7-11-8-12(16)3-5-14(11)17/h3,5,8-10,13H,2,4,6-7H2,1H3,(H,18,19)
InChIKeyIBWWRNCEEGXJBI-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103051728
2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020954
2-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 102568503
2-(2,5-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 65402969
2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013566
2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021533
2-[(2,5-difluorophenyl)methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391019
2-[(2-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020551
2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 106870915
2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021366
3-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550760
3-[(2,5-difluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 64910057

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 81020545) is 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(Cc2cc(F)ccc2F)C1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is IBWWRNCEEGXJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O2/c1-9-2-4-13(15(18)19)10(6-9)7-11-8-12(16)3-5-14(11)17/h3,5,8-10,13H,2,4,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 268.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).