5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile

C16H11Cl2F3N2O — CID 57421247

IUPAC5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile
SMILESCC(c1ccc(Cl)cc1Cl)C(O)(c1ccc(C#N)nc1)C(F)(F)F
InChIInChI=1S/C16H11Cl2F3N2O/c1-9(13-5-3-11(17)6-14(13)18)15(24,16(19,20)21)10-2-4-12(7-22)23-8-10/h2-6,8-9,24H,1H3
InChIKeyZEKMQQPPFPJQOF-UHFFFAOYSA-N
MW375.18 g/mol
LogP4.81
Rot. Bonds3

About 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile

5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile (PubChem CID 57421247) has the molecular formula C16H11Cl2F3N2O and a molecular weight of 375.18 g/mol. Its IUPAC name is 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile
PubChem CID57421247
Molecular FormulaC16H11Cl2F3N2O
Molecular Weight375.18 g/mol
Exact Mass374.02
IUPAC Name5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile
SMILESCC(c1ccc(Cl)cc1Cl)C(O)(c1ccc(C#N)nc1)C(F)(F)F
InChIInChI=1S/C16H11Cl2F3N2O/c1-9(13-5-3-11(17)6-14(13)18)15(24,16(19,20)21)10-2-4-12(7-22)23-8-10/h2-6,8-9,24H,1H3
InChIKeyZEKMQQPPFPJQOF-UHFFFAOYSA-N
XLogP4.81
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile (CID 57421247) is 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile is CC(c1ccc(Cl)cc1Cl)C(O)(c1ccc(C#N)nc1)C(F)(F)F.
What is the InChIKey of 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile?
The InChIKey is ZEKMQQPPFPJQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O/c1-9(13-5-3-11(17)6-14(13)18)15(24,16(19,20)21)10-2-4-12(7-22)23-8-10/h2-6,8-9,24H,1H3.
What are the key properties of 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile?
5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile has a molecular weight of 375.18 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 57421247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).