2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile

C14H6Cl2F3NO — CID 172989669

IUPAC2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H6Cl2F3NO/c15-12-3-1-2-10(13(12)16)11-6-9(21-14(17,18)19)5-4-8(11)7-20/h1-6H
InChIKeyZZDBBFVQJHMYIZ-UHFFFAOYSA-N
MW332.11 g/mol
LogP5.43
Rot. Bonds2

About 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile

2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile (PubChem CID 172989669) has the molecular formula C14H6Cl2F3NO and a molecular weight of 332.11 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile
PubChem CID172989669
Molecular FormulaC14H6Cl2F3NO
Molecular Weight332.11 g/mol
Exact Mass330.98
IUPAC Name2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H6Cl2F3NO/c15-12-3-1-2-10(13(12)16)11-6-9(21-14(17,18)19)5-4-8(11)7-20/h1-6H
InChIKeyZZDBBFVQJHMYIZ-UHFFFAOYSA-N
XLogP5.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.11
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-dichloro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]benzene
CID 118809524
3-chloro-2-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 134630909
2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989686
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989698
1,2-dichloro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 118996198
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990949
2-hydroxy-5-(trifluoromethoxy)benzonitrile
CID 24721643
2-(2-chloro-3-fluorophenyl)-4-fluorobenzonitrile
CID 166879385
2-amino-3-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 119023904
2-[2-(2,3-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 3967064
4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 172648931

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile (CID 172989669) is 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile is N#Cc1ccc(OC(F)(F)F)cc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile?
The InChIKey is ZZDBBFVQJHMYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3NO/c15-12-3-1-2-10(13(12)16)11-6-9(21-14(17,18)19)5-4-8(11)7-20/h1-6H.
What are the key properties of 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile?
2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile has a molecular weight of 332.11 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 172989669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).