2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid

C12H12F2O2 — CID 83936253

IUPAC2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1CCc1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O2/c13-10-4-2-7(5-11(10)14)1-3-8-6-9(8)12(15)16/h2,4-5,8-9H,1,3,6H2,(H,15,16)
InChIKeyFLZKLOBKTKZZBD-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.62
Rot. Bonds4

About 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid

2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 83936253) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID83936253
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1CCc1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O2/c13-10-4-2-7(5-11(10)14)1-3-8-6-9(8)12(15)16/h2,4-5,8-9H,1,3,6H2,(H,15,16)
InChIKeyFLZKLOBKTKZZBD-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83931121
trans-(1R,2R)-2-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993220
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
trans-(1R,2S)-2-[2-(4-iodophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 130404266
trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130387004
2-[2-(2,4-dichlorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928405
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744824
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221637
2-[4-[2-(3,4-difluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
CID 19702207
2-[2-[4-(3-pyrrol-1-ylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130386903

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid (CID 83936253) is 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1CCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is FLZKLOBKTKZZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-10-4-2-7(5-11(10)14)1-3-8-6-9(8)12(15)16/h2,4-5,8-9H,1,3,6H2,(H,15,16).
What are the key properties of 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid?
2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 226.22 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83936253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).