2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile

C14H16F3N3 — CID 115308102

IUPAC2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC(CN)(Nc1ccc(C(F)(F)F)cc1C#N)C1CC1
InChIInChI=1S/C14H16F3N3/c1-13(8-19,10-2-3-10)20-12-5-4-11(14(15,16)17)6-9(12)7-18/h4-6,10,20H,2-3,8,19H2,1H3
InChIKeyLKIFKWVVMCYSQK-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.12
Rot. Bonds4

About 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile

2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115308102) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID115308102
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCC(CN)(Nc1ccc(C(F)(F)F)cc1C#N)C1CC1
InChIInChI=1S/C14H16F3N3/c1-13(8-19,10-2-3-10)20-12-5-4-11(14(15,16)17)6-9(12)7-18/h4-6,10,20H,2-3,8,19H2,1H3
InChIKeyLKIFKWVVMCYSQK-UHFFFAOYSA-N
XLogP3.12
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzamide
CID 115308217
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 61264554
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile
CID 115308161
2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 60857098
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
CID 115911107
2-[(3-ethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 64750191
2-[(2-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331072

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile (CID 115308102) is 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile is CC(CN)(Nc1ccc(C(F)(F)F)cc1C#N)C1CC1.
What is the InChIKey of 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LKIFKWVVMCYSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-13(8-19,10-2-3-10)20-12-5-4-11(14(15,16)17)6-9(12)7-18/h4-6,10,20H,2-3,8,19H2,1H3.
What are the key properties of 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115308102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).