3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile

C14H6ClF4NO — CID 172990949

IUPAC3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)cc(-c2cccc(Cl)c2F)c1
InChIInChI=1S/C14H6ClF4NO/c15-12-3-1-2-11(13(12)16)9-4-8(7-20)5-10(6-9)21-14(17,18)19/h1-6H
InChIKeyHOKYWGOOGMJKEA-UHFFFAOYSA-N
MW315.65 g/mol
LogP4.92
Rot. Bonds2

About 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile

3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile (PubChem CID 172990949) has the molecular formula C14H6ClF4NO and a molecular weight of 315.65 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
PubChem CID172990949
Molecular FormulaC14H6ClF4NO
Molecular Weight315.65 g/mol
Exact Mass315.01
IUPAC Name3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)cc(-c2cccc(Cl)c2F)c1
InChIInChI=1S/C14H6ClF4NO/c15-12-3-1-2-11(13(12)16)9-4-8(7-20)5-10(6-9)21-14(17,18)19/h1-6H
InChIKeyHOKYWGOOGMJKEA-UHFFFAOYSA-N
XLogP4.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952
3-chloro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134629802
2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 172676629
3-fluoro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626601
1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
CID 175670443
2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989669
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile (CID 172990949) is 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile is N#Cc1cc(OC(F)(F)F)cc(-c2cccc(Cl)c2F)c1.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile?
The InChIKey is HOKYWGOOGMJKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF4NO/c15-12-3-1-2-11(13(12)16)9-4-8(7-20)5-10(6-9)21-14(17,18)19/h1-6H.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile?
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile has a molecular weight of 315.65 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 172990949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).