3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid

C9H6F5NO2 — CID 162738026

IUPAC3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESO=C(O)CC(F)(F)c1cnccc1C(F)(F)F
InChIInChI=1S/C9H6F5NO2/c10-8(11,3-7(16)17)6-4-15-2-1-5(6)9(12,13)14/h1-2,4H,3H2,(H,16,17)
InChIKeyNBEQBTWZRNPXQB-UHFFFAOYSA-N
MW255.14 g/mol
LogP2.67
Rot. Bonds3

About 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid

3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 162738026) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid
PubChem CID162738026
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILESO=C(O)CC(F)(F)c1cnccc1C(F)(F)F
InChIInChI=1S/C9H6F5NO2/c10-8(11,3-7(16)17)6-4-15-2-1-5(6)9(12,13)14/h1-2,4H,3H2,(H,16,17)
InChIKeyNBEQBTWZRNPXQB-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid
CID 115008772
2-methyl-2-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid
CID 115008846
4-(trifluoromethyl)pyridin-3-ol
CID 25210497
bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684
4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enoic acid
CID 170483925
3,4-dihydroxy-4-[4-(trifluoromethyl)-3-pyridinyl]butanoic acid
CID 171878084
1-[4-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 115009240
3-(trifluoromethyl)pyridine-4-carboxylate
CID 26986367
3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal
CID 102707382
2-amino-1-phenyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanol
CID 102707451
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692
ethane;1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 142909767

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 162738026) is 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid is O=C(O)CC(F)(F)c1cnccc1C(F)(F)F.
What is the InChIKey of 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is NBEQBTWZRNPXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2/c10-8(11,3-7(16)17)6-4-15-2-1-5(6)9(12,13)14/h1-2,4H,3H2,(H,16,17).
What are the key properties of 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid?
3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 255.14 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 162738026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).