3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile

C14H7BrF3NO — CID 162396131

IUPAC3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc(Br)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C14H7BrF3NO/c15-12-6-9(8-19)5-11(7-12)10-1-3-13(4-2-10)20-14(16,17)18/h1-7H
InChIKeyUIXLGMVOMYCSRW-UHFFFAOYSA-N
MW342.11 g/mol
LogP4.89
Rot. Bonds2

About 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile

3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 162396131) has the molecular formula C14H7BrF3NO and a molecular weight of 342.11 g/mol. Its IUPAC name is 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID162396131
Molecular FormulaC14H7BrF3NO
Molecular Weight342.11 g/mol
Exact Mass340.97
IUPAC Name3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc(Br)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C14H7BrF3NO/c15-12-6-9(8-19)5-11(7-12)10-1-3-13(4-2-10)20-14(16,17)18/h1-7H
InChIKeyUIXLGMVOMYCSRW-UHFFFAOYSA-N
XLogP4.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
3-bromo-5-(4-methoxyphenyl)benzonitrile
CID 162396130
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 145448501
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 175670464
3-bromo-5-(2,4-difluorophenyl)benzonitrile
CID 171663295
(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
CID 167090896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile (CID 162396131) is 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile is N#Cc1cc(Br)cc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is UIXLGMVOMYCSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3NO/c15-12-6-9(8-19)5-11(7-12)10-1-3-13(4-2-10)20-14(16,17)18/h1-7H.
What are the key properties of 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 342.11 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 162396131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).