4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile

C20H18F2N4O — CID 19049206

IUPAC4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile
SMILESCC(Cc1ccc(C#N)cc1)C(O)(Cn1ccnn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O/c1-14(10-15-2-4-16(12-23)5-3-15)20(27,13-26-9-8-24-25-26)18-7-6-17(21)11-19(18)22/h2-9,11,14,27H,10,13H2,1H3
InChIKeyBTESCZXLWFGGAG-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.19
Rot. Bonds6

About 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile

4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile (PubChem CID 19049206) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile
PubChem CID19049206
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile
SMILESCC(Cc1ccc(C#N)cc1)C(O)(Cn1ccnn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O/c1-14(10-15-2-4-16(12-23)5-3-15)20(27,13-26-9-8-24-25-26)18-7-6-17(21)11-19(18)22/h2-9,11,14,27H,10,13H2,1H3
InChIKeyBTESCZXLWFGGAG-UHFFFAOYSA-N
XLogP3.19
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile?
The IUPAC name of 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile (CID 19049206) is 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile is CC(Cc1ccc(C#N)cc1)C(O)(Cn1ccnn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile?
The InChIKey is BTESCZXLWFGGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-14(10-15-2-4-16(12-23)5-3-15)20(27,13-26-9-8-24-25-26)18-7-6-17(21)11-19(18)22/h2-9,11,14,27H,10,13H2,1H3.
What are the key properties of 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile?
4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile has a molecular weight of 368.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(triazol-1-yl)butyl]benzonitrile is sourced from PubChem (CID 19049206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).