5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid

C16H12ClF4NO3 — CID 25254926

IUPAC5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid
SMILESCC(c1ccc(F)cc1Cl)C(O)(c1ccc(C(=O)O)nc1)C(F)(F)F
InChIInChI=1S/C16H12ClF4NO3/c1-8(11-4-3-10(18)6-12(11)17)15(25,16(19,20)21)9-2-5-13(14(23)24)22-7-9/h2-8,25H,1H3,(H,23,24)
InChIKeyAVNHDXSSKRRYJO-UHFFFAOYSA-N
MW377.72 g/mol
LogP4.13
Rot. Bonds4

About 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid

5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid (PubChem CID 25254926) has the molecular formula C16H12ClF4NO3 and a molecular weight of 377.72 g/mol. Its IUPAC name is 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid
PubChem CID25254926
Molecular FormulaC16H12ClF4NO3
Molecular Weight377.72 g/mol
Exact Mass377.04
IUPAC Name5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid
SMILESCC(c1ccc(F)cc1Cl)C(O)(c1ccc(C(=O)O)nc1)C(F)(F)F
InChIInChI=1S/C16H12ClF4NO3/c1-8(11-4-3-10(18)6-12(11)17)15(25,16(19,20)21)9-2-5-13(14(23)24)22-7-9/h2-8,25H,1H3,(H,23,24)
InChIKeyAVNHDXSSKRRYJO-UHFFFAOYSA-N
XLogP4.13
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.72
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid (CID 25254926) is 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid is CC(c1ccc(F)cc1Cl)C(O)(c1ccc(C(=O)O)nc1)C(F)(F)F.
What is the InChIKey of 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is AVNHDXSSKRRYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NO3/c1-8(11-4-3-10(18)6-12(11)17)15(25,16(19,20)21)9-2-5-13(14(23)24)22-7-9/h2-8,25H,1H3,(H,23,24).
What are the key properties of 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid?
5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 377.72 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 25254926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).