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

C14H16F2O2 — CID 65400694

IUPAC1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Cc2cccc(F)c2F)(C(=O)O)C1
InChIInChI=1S/C14H16F2O2/c1-9-5-6-14(7-9,13(17)18)8-10-3-2-4-11(15)12(10)16/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyAERYJYHQGLULPM-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.40
Rot. Bonds3

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

1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid (PubChem CID 65400694) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
PubChem CID65400694
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Cc2cccc(F)c2F)(C(=O)O)C1
InChIInChI=1S/C14H16F2O2/c1-9-5-6-14(7-9,13(17)18)8-10-3-2-4-11(15)12(10)16/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyAERYJYHQGLULPM-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-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423548
1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65401902
1-[(2-bromophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402725
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 107353715
3-methyl-1-(naphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 65393655
1-[(2-fluorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 112745350
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65393451
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060
2-[(2,3-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401287
1-(2,3-difluorophenyl)-3-methylcyclopentan-1-ol
CID 64516207
3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171961736

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid (CID 65400694) is 1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid is CC1CCC(Cc2cccc(F)c2F)(C(=O)O)C1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is AERYJYHQGLULPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-9-5-6-14(7-9,13(17)18)8-10-3-2-4-11(15)12(10)16/h2-4,9H,5-8H2,1H3,(H,17,18).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
1-[(2,3-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-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 65400694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).