2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid

C9H6F5NO2 — CID 162738078

IUPAC2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESO=C(O)C(F)(F)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H6F5NO2/c10-8(11,7(16)17)3-5-1-2-6(15-4-5)9(12,13)14/h1-2,4H,3H2,(H,16,17)
InChIKeyCJTDGGRPIAJHJZ-UHFFFAOYSA-N
MW255.14 g/mol
LogP2.36
Rot. Bonds3

About 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid

2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 162738078) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
PubChem CID162738078
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESO=C(O)C(F)(F)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H6F5NO2/c10-8(11,7(16)17)3-5-1-2-6(15-4-5)9(12,13)14/h1-2,4H,3H2,(H,16,17)
InChIKeyCJTDGGRPIAJHJZ-UHFFFAOYSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
(2R)-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 122703513
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
CID 137361047
2,2-difluoro-2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 151780532
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid
CID 158712353
3-(4-ethylphenyl)-2,2-difluoropropanoic acid
CID 116838202
5-propyl-2-(trifluoromethyl)pyridine
CID 23544356
4-[[[6-(trifluoromethyl)-3-pyridinyl]amino]methyl]benzoic acid
CID 82795240
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 162738078) is 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is O=C(O)C(F)(F)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is CJTDGGRPIAJHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2/c10-8(11,7(16)17)3-5-1-2-6(15-4-5)9(12,13)14/h1-2,4H,3H2,(H,16,17).
What are the key properties of 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 255.14 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 162738078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).