5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile

C16H11Cl2F3N2O — CID 67023772

IUPAC5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(O)C(CC(F)(F)F)c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C16H11Cl2F3N2O/c17-10-2-4-12(14(18)5-10)13(6-16(19,20)21)15(24)9-1-3-11(7-22)23-8-9/h1-5,8,13,15,24H,6H2
InChIKeyXRRCZHQDXRHRPN-UHFFFAOYSA-N
MW375.18 g/mol
LogP5.03
Rot. Bonds4

About 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile

5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile (PubChem CID 67023772) has the molecular formula C16H11Cl2F3N2O and a molecular weight of 375.18 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile
PubChem CID67023772
Molecular FormulaC16H11Cl2F3N2O
Molecular Weight375.18 g/mol
Exact Mass374.02
IUPAC Name5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(O)C(CC(F)(F)F)c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C16H11Cl2F3N2O/c17-10-2-4-12(14(18)5-10)13(6-16(19,20)21)15(24)9-1-3-11(7-22)23-8-9/h1-5,8,13,15,24H,6H2
InChIKeyXRRCZHQDXRHRPN-UHFFFAOYSA-N
XLogP5.03
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.18
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Chlorophenyl)(pyridin-2-yl)methanol
CID 97719
(7R,9S)-7-((4-(2,6-dichlorophenyl)piperidin-1-yl)methyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 24894426
5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)-pentanenitrile
CID 10571296
5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2-pyridin-2-yl-pentanenitrile
CID 10737864
1-[2-(2-Chlorophenyl)-3-pyridinyl]-2,2-dipyridin-3-ylethanol
CID 16722242
(4-Chlorophenyl)(pyridin-3-yl)methanol
CID 240724
1-(2-Chlorophenyl)-2-pyridin-4-ylethanol
CID 224943
(2,4-Dichlorophenyl)-(4-fluorophenyl)-pyridin-3-ylmethanol
CID 44356731
4-[(4-Chlorophenyl)-hydroxy-pyridin-3-ylmethyl]benzonitrile
CID 56669188
4-[(4-Chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-3-fluorobenzonitrile
CID 56675891
3-[(4-Chlorophenyl)-hydroxy-pyridin-3-ylmethyl]benzonitrile
CID 56679075
(2-Chloropyridin-3-yl)(2,4-difluorophenyl)methanol
CID 3061981

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile (CID 67023772) is 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile is N#Cc1ccc(C(O)C(CC(F)(F)F)c2ccc(Cl)cc2Cl)cn1.
What is the InChIKey of 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile?
The InChIKey is XRRCZHQDXRHRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O/c17-10-2-4-12(14(18)5-10)13(6-16(19,20)21)15(24)9-1-3-11(7-22)23-8-9/h1-5,8,13,15,24H,6H2.
What are the key properties of 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile?
5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile has a molecular weight of 375.18 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]pyridine-2-carbonitrile is sourced from PubChem (CID 67023772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).