2,2-difluoro-3-phenylpropanoic acid

C9H8F2O2 — CID 69365338

IUPAC2,2-difluoro-3-phenylpropanoic acid
SMILESO=C(O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C9H8F2O2/c10-9(11,8(12)13)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)
InChIKeyWHXXGJROBAJWOW-UHFFFAOYSA-N
MW186.16 g/mol
LogP1.95
Rot. Bonds3

About 2,2-difluoro-3-phenylpropanoic acid

2,2-difluoro-3-phenylpropanoic acid (PubChem CID 69365338) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2,2-difluoro-3-phenylpropanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-phenylpropanoic acid
PubChem CID69365338
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2,2-difluoro-3-phenylpropanoic acid
SMILESO=C(O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C9H8F2O2/c10-9(11,8(12)13)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)
InChIKeyWHXXGJROBAJWOW-UHFFFAOYSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-ethylphenyl)-2,2-difluoropropanoic acid
CID 116838202
4,4-difluoro-3-oxo-5-phenylpentanoic acid
CID 118342949
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
(2R)-2-(dihydroxyamino)-2-fluoro-3-phenylpropanoic acid
CID 87566865
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
2-benzyl-2-pentylpropanedioic acid
CID 141045476
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 162738078
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-phenylpropanoic acid?
The IUPAC name of 2,2-difluoro-3-phenylpropanoic acid (CID 69365338) is 2,2-difluoro-3-phenylpropanoic acid.
What is the SMILES notation for 2,2-difluoro-3-phenylpropanoic acid?
The canonical SMILES for 2,2-difluoro-3-phenylpropanoic acid is O=C(O)C(F)(F)Cc1ccccc1.
What is the InChIKey of 2,2-difluoro-3-phenylpropanoic acid?
The InChIKey is WHXXGJROBAJWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c10-9(11,8(12)13)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13).
What are the key properties of 2,2-difluoro-3-phenylpropanoic acid?
2,2-difluoro-3-phenylpropanoic acid has a molecular weight of 186.16 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-phenylpropanoic acid is sourced from PubChem (CID 69365338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).