5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile

C20H12ClF3N2O — CID 68789779

IUPAC5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C20H12ClF3N2O/c21-15-3-1-2-13(9-15)18-17(27-20(23)24)7-5-14(19(18)22)8-12-4-6-16(10-25)26-11-12/h1-7,9,11,20H,8H2
InChIKeyQVVWCJRITNNNGN-UHFFFAOYSA-N
MW388.78 g/mol
LogP5.60
Rot. Bonds5

About 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile

5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile (PubChem CID 68789779) has the molecular formula C20H12ClF3N2O and a molecular weight of 388.78 g/mol. Its IUPAC name is 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile
PubChem CID68789779
Molecular FormulaC20H12ClF3N2O
Molecular Weight388.78 g/mol
Exact Mass388.06
IUPAC Name5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C20H12ClF3N2O/c21-15-3-1-2-13(9-15)18-17(27-20(23)24)7-5-14(19(18)22)8-12-4-6-16(10-25)26-11-12/h1-7,9,11,20H,8H2
InChIKeyQVVWCJRITNNNGN-UHFFFAOYSA-N
XLogP5.60
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.78
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile (CID 68789779) is 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile is N#Cc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile?
The InChIKey is QVVWCJRITNNNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O/c21-15-3-1-2-13(9-15)18-17(27-20(23)24)7-5-14(19(18)22)8-12-4-6-16(10-25)26-11-12/h1-7,9,11,20H,8H2.
What are the key properties of 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile?
5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile has a molecular weight of 388.78 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 68789779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).