1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid

C14H16F2O2 — CID 65401902

IUPAC1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Cc2ccc(F)cc2F)(C(=O)O)C1
InChIInChI=1S/C14H16F2O2/c1-9-4-5-14(7-9,13(17)18)8-10-2-3-11(15)6-12(10)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyASGCAAVKFJVQEI-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.40
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid (PubChem CID 65401902) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
PubChem CID65401902
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Cc2ccc(F)cc2F)(C(=O)O)C1
InChIInChI=1S/C14H16F2O2/c1-9-4-5-14(7-9,13(17)18)8-10-2-3-11(15)6-12(10)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyASGCAAVKFJVQEI-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65393451
1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423928
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400694
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060
1-[(2-bromophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402725
[1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentyl]methanamine
CID 65401068
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823
2-(2,4-difluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanone
CID 79062774
2-(2,4-difluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749232
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid (CID 65401902) is 1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid is CC1CCC(Cc2ccc(F)cc2F)(C(=O)O)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is ASGCAAVKFJVQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-9-4-5-14(7-9,13(17)18)8-10-2-3-11(15)6-12(10)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.40, 3 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]-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 65401902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).