2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile

C14H8BrF3N2O — CID 114880532

IUPAC2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile
SMILESN#Cc1c(Br)cccc1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H8BrF3N2O/c15-12-5-2-6-13(11(12)8-19)20-9-3-1-4-10(7-9)21-14(16,17)18/h1-7,20H
InChIKeyGJCWBEUYQDOTBI-UHFFFAOYSA-N
MW357.13 g/mol
LogP4.96
Rot. Bonds3

About 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile

2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile (PubChem CID 114880532) has the molecular formula C14H8BrF3N2O and a molecular weight of 357.13 g/mol. Its IUPAC name is 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile
PubChem CID114880532
Molecular FormulaC14H8BrF3N2O
Molecular Weight357.13 g/mol
Exact Mass355.98
IUPAC Name2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile
SMILESN#Cc1c(Br)cccc1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H8BrF3N2O/c15-12-5-2-6-13(11(12)8-19)20-9-3-1-4-10(7-9)21-14(16,17)18/h1-7,20H
InChIKeyGJCWBEUYQDOTBI-UHFFFAOYSA-N
XLogP4.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,2-N-bis[3-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 19351987
3-bromo-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 63462667
4-methyl-2-[3-(trifluoromethoxy)anilino]benzonitrile
CID 63510416
3-(3-bromo-2-cyanoanilino)benzamide
CID 107811349
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
2-bromo-6-(3-iodo-4-methylanilino)benzonitrile
CID 114257443
2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
CID 114880644
3-bromo-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 105367581
1-[3-(trifluoromethoxy)anilino]-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 155539337
2-methyl-4-N-[3-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 43436320
2-anilino-6-phenoxybenzonitrile
CID 22136226
N-[1-(2-bromophenyl)ethyl]-3-(trifluoromethoxy)aniline
CID 43095156

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile?
The IUPAC name of 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile (CID 114880532) is 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile?
The canonical SMILES for 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile is N#Cc1c(Br)cccc1Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile?
The InChIKey is GJCWBEUYQDOTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O/c15-12-5-2-6-13(11(12)8-19)20-9-3-1-4-10(7-9)21-14(16,17)18/h1-7,20H.
What are the key properties of 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile?
2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile has a molecular weight of 357.13 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3-(trifluoromethoxy)anilino]benzonitrile is sourced from PubChem (CID 114880532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).