4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile

C17H10F5N3O2 — CID 144776687

IUPAC4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile
SMILESN#Cc1[nH][nH]c1-c1cc(OC(F)(F)F)cc(-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C17H10F5N3O2/c18-16(19)26-12-3-1-2-9(5-12)10-4-11(15-14(8-23)24-25-15)7-13(6-10)27-17(20,21)22/h1-7,16,24-25H
InChIKeyMSQJNCVXBBMCIW-UHFFFAOYSA-N
MW383.28 g/mol
LogP5.05
Rot. Bonds5

About 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile

4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile (PubChem CID 144776687) has the molecular formula C17H10F5N3O2 and a molecular weight of 383.28 g/mol. Its IUPAC name is 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile
PubChem CID144776687
Molecular FormulaC17H10F5N3O2
Molecular Weight383.28 g/mol
Exact Mass383.07
IUPAC Name4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile
SMILESN#Cc1[nH][nH]c1-c1cc(OC(F)(F)F)cc(-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C17H10F5N3O2/c18-16(19)26-12-3-1-2-9(5-12)10-4-11(15-14(8-23)24-25-15)7-13(6-10)27-17(20,21)22/h1-7,16,24-25H
InChIKeyMSQJNCVXBBMCIW-UHFFFAOYSA-N
XLogP5.05
TPSA73.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.28
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477181
2-(difluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]-1-(trifluoromethyl)benzene
CID 134622401
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 171365458
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402
3-(difluoromethoxy)benzonitrile
CID 2736988
2-(difluoromethoxy)-6-[3-(trifluoromethoxy)phenyl]pyridine
CID 118814623
3-(difluoromethyl)-5-[3-(trifluoromethoxy)phenyl]aniline
CID 171394040
4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 172648931

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile?
The IUPAC name of 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile (CID 144776687) is 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile.
What is the SMILES notation for 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile?
The canonical SMILES for 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile is N#Cc1[nH][nH]c1-c1cc(OC(F)(F)F)cc(-c2cccc(OC(F)F)c2)c1.
What is the InChIKey of 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile?
The InChIKey is MSQJNCVXBBMCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5N3O2/c18-16(19)26-12-3-1-2-9(5-12)10-4-11(15-14(8-23)24-25-15)7-13(6-10)27-17(20,21)22/h1-7,16,24-25H.
What are the key properties of 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile?
4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile has a molecular weight of 383.28 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(difluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-1,2-dihydrodiazete-3-carbonitrile is sourced from PubChem (CID 144776687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).