2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile

C10H9F3N2 — CID 151389625

IUPAC2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile
SMILESCc1c(C#N)cccc1NCC(F)(F)F
InChIInChI=1S/C10H9F3N2/c1-7-8(5-14)3-2-4-9(7)15-6-10(11,12)13/h2-4,15H,6H2,1H3
InChIKeyOUDUQIQTKLQZAY-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.84
Rot. Bonds2

About 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile

2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile (PubChem CID 151389625) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile
PubChem CID151389625
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile
SMILESCc1c(C#N)cccc1NCC(F)(F)F
InChIInChI=1S/C10H9F3N2/c1-7-8(5-14)3-2-4-9(7)15-6-10(11,12)13/h2-4,15H,6H2,1H3
InChIKeyOUDUQIQTKLQZAY-UHFFFAOYSA-N
XLogP2.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(ethylamino)-2-methylbenzonitrile
CID 130920510
3-(3-hydroxypropylamino)-2-methylbenzonitrile
CID 130644755
2-[(2,3-dimethylanilino)methyl]benzonitrile
CID 28585691
3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
CID 60930131
2-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 24690844
5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
CID 61295779
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzonitrile
CID 113444731
2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile
CID 55068379
2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile
CID 107111500
2-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 28581729
2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid
CID 171559885
5-(2,3-dimethylanilino)-4,4-dimethylpentanenitrile
CID 113346785

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile (CID 151389625) is 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile is Cc1c(C#N)cccc1NCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile?
The InChIKey is OUDUQIQTKLQZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2/c1-7-8(5-14)3-2-4-9(7)15-6-10(11,12)13/h2-4,15H,6H2,1H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile?
2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile has a molecular weight of 214.19 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile is sourced from PubChem (CID 151389625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).