3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile

C15H10BrF3N2 — CID 60792859

IUPAC3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C15H10BrF3N2/c16-12-4-5-14(13(7-12)15(17,18)19)21-9-11-3-1-2-10(6-11)8-20/h1-7,21H,9H2
InChIKeyIQSOVTHFLIOKAB-UHFFFAOYSA-N
MW355.16 g/mol
LogP4.95
Rot. Bonds3

About 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile

3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile (PubChem CID 60792859) has the molecular formula C15H10BrF3N2 and a molecular weight of 355.16 g/mol. Its IUPAC name is 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
PubChem CID60792859
Molecular FormulaC15H10BrF3N2
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C15H10BrF3N2/c16-12-4-5-14(13(7-12)15(17,18)19)21-9-11-3-1-2-10(6-11)8-20/h1-7,21H,9H2
InChIKeyIQSOVTHFLIOKAB-UHFFFAOYSA-N
XLogP4.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
N-benzyl-4-bromo-2-(trifluoromethyl)aniline
CID 60792374
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070
4-[[4-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 60790628
4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 60791438
4-bromo-N-[(4-iodophenyl)methyl]-2-(trifluoromethyl)aniline
CID 65477978
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile?
The IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile (CID 60792859) is 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile?
The canonical SMILES for 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile is N#Cc1cccc(CNc2ccc(Br)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile?
The InChIKey is IQSOVTHFLIOKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2/c16-12-4-5-14(13(7-12)15(17,18)19)21-9-11-3-1-2-10(6-11)8-20/h1-7,21H,9H2.
What are the key properties of 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile?
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile has a molecular weight of 355.16 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 60792859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).