4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile

C13H15F3N2 — CID 62302137

IUPAC4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCc1ccc(C#N)c(N(CC(F)(F)F)C(C)C)c1
InChIInChI=1S/C13H15F3N2/c1-9(2)18(8-13(14,15)16)12-6-10(3)4-5-11(12)7-17/h4-6,9H,8H2,1-3H3
InChIKeyZLHXXJQQNKFKPD-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.64
Rot. Bonds3

About 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile

4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 62302137) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID62302137
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCc1ccc(C#N)c(N(CC(F)(F)F)C(C)C)c1
InChIInChI=1S/C13H15F3N2/c1-9(2)18(8-13(14,15)16)12-6-10(3)4-5-11(12)7-17/h4-6,9H,8H2,1-3H3
InChIKeyZLHXXJQQNKFKPD-UHFFFAOYSA-N
XLogP3.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile
CID 62303808
2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile
CID 62301790
ethyl 2-(2-cyano-5-methyl-N-propan-2-ylanilino)acetate
CID 62308708
2,6-dimethyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbonitrile
CID 81061241
4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile
CID 62302957
4-methyl-2-[methyl(2-methylbutyl)amino]benzonitrile
CID 62302619
5-amino-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridine-3-carbonitrile
CID 55011012
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 62590706
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile
CID 66510993
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-methylbenzonitrile
CID 107479568

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 62302137) is 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile is Cc1ccc(C#N)c(N(CC(F)(F)F)C(C)C)c1.
What is the InChIKey of 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is ZLHXXJQQNKFKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-9(2)18(8-13(14,15)16)12-6-10(3)4-5-11(12)7-17/h4-6,9H,8H2,1-3H3.
What are the key properties of 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile?
4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 256.27 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 62302137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).