2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid

C12H12F2O2 — CID 152581372

IUPAC2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1CC1(F)F
InChIInChI=1S/C12H12F2O2/c13-12(14)7-10(12)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16)
InChIKeyYTNSWQJIUWQZOU-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.59
Rot. Bonds4

About 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid

2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid (PubChem CID 152581372) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid
PubChem CID152581372
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1CC1(F)F
InChIInChI=1S/C12H12F2O2/c13-12(14)7-10(12)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16)
InChIKeyYTNSWQJIUWQZOU-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
CID 70937429
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-benzyl-2-fluoropentanoic acid
CID 81357340
magnesium;2-benzyl-3-fluoro-3-oxopropanoic acid;hydride
CID 173293862

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid (CID 152581372) is 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)C1CC1(F)F.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid?
The InChIKey is YTNSWQJIUWQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-12(14)7-10(12)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16).
What are the key properties of 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid?
2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid has a molecular weight of 226.22 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid is sourced from PubChem (CID 152581372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).