3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

C22H16ClF4NO3 — CID 57421277

IUPAC3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCC(c1ccc(F)cc1Cl)C(O)(c1ccnc(-c2cccc(C(=O)O)c2)c1)C(F)(F)F
InChIInChI=1S/C22H16ClF4NO3/c1-12(17-6-5-16(24)11-18(17)23)21(31,22(25,26)27)15-7-8-28-19(10-15)13-3-2-4-14(9-13)20(29)30/h2-12,31H,1H3,(H,29,30)
InChIKeyCRCHFSHLASPVFV-UHFFFAOYSA-N
MW453.82 g/mol
LogP5.79
Rot. Bonds5

About 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid

3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (PubChem CID 57421277) has the molecular formula C22H16ClF4NO3 and a molecular weight of 453.82 g/mol. Its IUPAC name is 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
PubChem CID57421277
Molecular FormulaC22H16ClF4NO3
Molecular Weight453.82 g/mol
Exact Mass453.08
IUPAC Name3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
SMILESCC(c1ccc(F)cc1Cl)C(O)(c1ccnc(-c2cccc(C(=O)O)c2)c1)C(F)(F)F
InChIInChI=1S/C22H16ClF4NO3/c1-12(17-6-5-16(24)11-18(17)23)21(31,22(25,26)27)15-7-8-28-19(10-15)13-3-2-4-14(9-13)20(29)30/h2-12,31H,1H3,(H,29,30)
InChIKeyCRCHFSHLASPVFV-UHFFFAOYSA-N
XLogP5.79
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.82
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

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CID 71628255
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CID 11824382
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CID 18795244
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CID 19068766
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CID 22030043
CID 22030043

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid (CID 57421277) is 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is CC(c1ccc(F)cc1Cl)C(O)(c1ccnc(-c2cccc(C(=O)O)c2)c1)C(F)(F)F.
What is the InChIKey of 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
The InChIKey is CRCHFSHLASPVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4NO3/c1-12(17-6-5-16(24)11-18(17)23)21(31,22(25,26)27)15-7-8-28-19(10-15)13-3-2-4-14(9-13)20(29)30/h2-12,31H,1H3,(H,29,30).
What are the key properties of 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid?
3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid has a molecular weight of 453.82 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 57421277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).