(1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid

C12H12F2O2 — CID 118878183

IUPAC(1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid
SMILESCC(c1ccccc1)[C@]1(C(=O)O)CC1(F)F
InChIInChI=1S/C12H12F2O2/c1-8(9-5-3-2-4-6-9)11(10(15)16)7-12(11,13)14/h2-6,8H,7H2,1H3,(H,15,16)/t8?,11-/m0/s1
InChIKeyRGBWNANRGPEMSI-LYNSQETBSA-N
MW226.22 g/mol
LogP2.90
Rot. Bonds3

About (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid

(1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid (PubChem CID 118878183) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid
PubChem CID118878183
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name(1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid
SMILESCC(c1ccccc1)[C@]1(C(=O)O)CC1(F)F
InChIInChI=1S/C12H12F2O2/c1-8(9-5-3-2-4-6-9)11(10(15)16)7-12(11,13)14/h2-6,8H,7H2,1H3,(H,15,16)/t8?,11-/m0/s1
InChIKeyRGBWNANRGPEMSI-LYNSQETBSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
[1,2-dimethyl-2-(1-phenylethyl)cyclopropyl]methanol
CID 78427689
2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
CID 135038981
1-(1-phenylethylamino)cyclopropane-1-carboxylic acid
CID 45089698
acetic acid;cumene
CID 172767405
5-(1-phenylethyl)-4H-1,2-oxazole-5-carboxamide
CID 163398617
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
(1R)-2,2-difluoro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058749
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;hydrate
CID 139796091
2-phenylpropanoic acid;dihydrochloride
CID 162109025

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid (CID 118878183) is (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid is CC(c1ccccc1)[C@]1(C(=O)O)CC1(F)F.
What is the InChIKey of (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid?
The InChIKey is RGBWNANRGPEMSI-LYNSQETBSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-8(9-5-3-2-4-6-9)11(10(15)16)7-12(11,13)14/h2-6,8H,7H2,1H3,(H,15,16)/t8?,11-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid?
(1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid has a molecular weight of 226.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118878183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).