2-[4-(1,1-difluoroethyl)phenyl]propanoic acid

C11H12F2O2 — CID 84680228

IUPAC2-[4-(1,1-difluoroethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C11H12F2O2/c1-7(10(14)15)8-3-5-9(6-4-8)11(2,12)13/h3-7H,1-2H3,(H,14,15)
InChIKeyTWSMTXNBAQEWQI-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.99
Rot. Bonds3

About 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid

2-[4-(1,1-difluoroethyl)phenyl]propanoic acid (PubChem CID 84680228) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)phenyl]propanoic acid
PubChem CID84680228
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name2-[4-(1,1-difluoroethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C11H12F2O2/c1-7(10(14)15)8-3-5-9(6-4-8)11(2,12)13/h3-7H,1-2H3,(H,14,15)
InChIKeyTWSMTXNBAQEWQI-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-(1,1-difluorobutyl)phenyl]propanoic acid
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(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
(2S)-2-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]propanoic acid
CID 15941789
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid
CID 15588665
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
2-phenylpropanoic acid;dihydrochloride
CID 162109025
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
magnesium;2-(4-tert-butylphenyl)propanedioic acid;hydride
CID 174967969
2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid
CID 117322097

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid (CID 84680228) is 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid?
The InChIKey is TWSMTXNBAQEWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-7(10(14)15)8-3-5-9(6-4-8)11(2,12)13/h3-7H,1-2H3,(H,14,15).
What are the key properties of 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid?
2-[4-(1,1-difluoroethyl)phenyl]propanoic acid has a molecular weight of 214.21 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)phenyl]propanoic acid is sourced from PubChem (CID 84680228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).