3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile

C10H9F3N2 — CID 60930131

IUPAC3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
SMILESCc1cc(C#N)ccc1NCC(F)(F)F
InChIInChI=1S/C10H9F3N2/c1-7-4-8(5-14)2-3-9(7)15-6-10(11,12)13/h2-4,15H,6H2,1H3
InChIKeyZLBNMSRBYPSTFD-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.84
Rot. Bonds2

About 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile

3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile (PubChem CID 60930131) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
PubChem CID60930131
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
SMILESCc1cc(C#N)ccc1NCC(F)(F)F
InChIInChI=1S/C10H9F3N2/c1-7-4-8(5-14)2-3-9(7)15-6-10(11,12)13/h2-4,15H,6H2,1H3
InChIKeyZLBNMSRBYPSTFD-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-methyl-4-(methylamino)benzonitrile
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CID 123976068
4-[2-(2-fluorophenyl)ethylamino]-3-methylbenzonitrile
CID 54934414
2-(4-cyano-2-methylanilino)-N,N-dimethylacetamide
CID 60929299
4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
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3-methyl-4-(pyridin-2-ylmethylamino)benzonitrile
CID 60930495
4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile
CID 54934036
4-(4-fluoroanilino)-3-methylbenzonitrile
CID 54933992
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
3-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
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4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile (CID 60930131) is 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile is Cc1cc(C#N)ccc1NCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile?
The InChIKey is ZLBNMSRBYPSTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2/c1-7-4-8(5-14)2-3-9(7)15-6-10(11,12)13/h2-4,15H,6H2,1H3.
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile?
3-methyl-4-(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 3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile is sourced from PubChem (CID 60930131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).