3-bromo-5-(trifluoromethoxy)benzonitrile

C8H3BrF3NO — CID 44717376

IUPAC3-bromo-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H3BrF3NO/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-3H
InChIKeyPQPKERBGCBHRJO-UHFFFAOYSA-N
MW266.02 g/mol
LogP3.22
Rot. Bonds1

About 3-bromo-5-(trifluoromethoxy)benzonitrile

3-bromo-5-(trifluoromethoxy)benzonitrile (PubChem CID 44717376) has the molecular formula C8H3BrF3NO and a molecular weight of 266.02 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethoxy)benzonitrile
PubChem CID44717376
Molecular FormulaC8H3BrF3NO
Molecular Weight266.02 g/mol
Exact Mass264.94
IUPAC Name3-bromo-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H3BrF3NO/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-3H
InChIKeyPQPKERBGCBHRJO-UHFFFAOYSA-N
XLogP3.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.02
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135740671
3-bromo-5-(2-methylpropoxy)benzonitrile
CID 102817718
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
3-bromo-5-(2-cyclobutylethoxy)benzonitrile
CID 106201558
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990949
(2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine
CID 131406196
1-bromo-3-phenylmethoxy-5-(trifluoromethoxy)benzene
CID 53216974
1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(trifluoromethoxy)benzene
CID 123684675
3-bromo-5-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 102818046

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-bromo-5-(trifluoromethoxy)benzonitrile (CID 44717376) is 3-bromo-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-bromo-5-(trifluoromethoxy)benzonitrile is N#Cc1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethoxy)benzonitrile?
The InChIKey is PQPKERBGCBHRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NO/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-3H.
What are the key properties of 3-bromo-5-(trifluoromethoxy)benzonitrile?
3-bromo-5-(trifluoromethoxy)benzonitrile has a molecular weight of 266.02 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 44717376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).