2-[3-(3,3-difluoropropyl)phenyl]propanoic acid

C12H14F2O2 — CID 84691838

IUPAC2-[3-(3,3-difluoropropyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(CCC(F)F)c1
InChIInChI=1S/C12H14F2O2/c1-8(12(15)16)10-4-2-3-9(7-10)5-6-11(13)14/h2-4,7-8,11H,5-6H2,1H3,(H,15,16)
InChIKeyNPZNHGITQMOGQM-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid

2-[3-(3,3-difluoropropyl)phenyl]propanoic acid (PubChem CID 84691838) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(3,3-difluoropropyl)phenyl]propanoic acid
PubChem CID84691838
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-[3-(3,3-difluoropropyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(CCC(F)F)c1
InChIInChI=1S/C12H14F2O2/c1-8(12(15)16)10-4-2-3-9(7-10)5-6-11(13)14/h2-4,7-8,11H,5-6H2,1H3,(H,15,16)
InChIKeyNPZNHGITQMOGQM-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680241
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
2-[3-(3-ethylphenyl)phenyl]propanoic acid
CID 176514342
(2R)-2-phenyl-4-(3-propan-2-ylphenyl)butanoic acid
CID 125466189
(2S)-4-(3-ethylphenyl)-2-phenylbutanoic acid
CID 125466001
2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 69325178
2-fluoro-4-(3-methylphenyl)butanoic acid
CID 84720725
2-(3-propylphenyl)butanoic acid
CID 116545486
2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid
CID 67389415
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid
CID 84606441

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid?
The IUPAC name of 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid (CID 84691838) is 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid is CC(C(=O)O)c1cccc(CCC(F)F)c1.
What is the InChIKey of 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid?
The InChIKey is NPZNHGITQMOGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-8(12(15)16)10-4-2-3-9(7-10)5-6-11(13)14/h2-4,7-8,11H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid?
2-[3-(3,3-difluoropropyl)phenyl]propanoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluoropropyl)phenyl]propanoic acid is sourced from PubChem (CID 84691838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).