4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid

C9H8F3NO2 — CID 82534716

IUPAC4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
SMILESO=C(O)CC(c1ccccn1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)6(5-8(14)15)7-3-1-2-4-13-7/h1-4,6H,5H2,(H,14,15)
InChIKeyBLJLCPGZBQUGIZ-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.20
Rot. Bonds3

About 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid

4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid (PubChem CID 82534716) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
PubChem CID82534716
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
SMILESO=C(O)CC(c1ccccn1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)6(5-8(14)15)7-3-1-2-4-13-7/h1-4,6H,5H2,(H,14,15)
InChIKeyBLJLCPGZBQUGIZ-UHFFFAOYSA-N
XLogP2.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405569
3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405539
2-pyridin-2-ylbutanedioic acid
CID 67462885
3-chloro-3-pyridin-2-ylpropanoic acid
CID 82366804
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
5,5-dimethyl-3-pyridin-2-ylhexanoic acid
CID 71168510
3,3,3-trifluoro-2-pyridin-2-ylpropanamide
CID 174447442
N-(dipyridin-2-ylmethyl)-2,2,2-trifluoroacetamide
CID 102416830
(4R)-5,5,5-trifluoro-4-pyridin-2-ylpentane-2-sulfinamide
CID 155645943
4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 112516163
3-[methyl(1-pyridin-2-ylethyl)amino]butanoic acid
CID 110838590

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid (CID 82534716) is 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid is O=C(O)CC(c1ccccn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid?
The InChIKey is BLJLCPGZBQUGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-9(11,12)6(5-8(14)15)7-3-1-2-4-13-7/h1-4,6H,5H2,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid?
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid has a molecular weight of 219.16 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid is sourced from PubChem (CID 82534716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).