4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine

C11H16F6N4 — CID 103312086

IUPAC4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine
SMILESCC(C)Cn1ncnc1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6N4/c1-6(2)4-21-8(19-5-20-21)3-7(18)9(10(12,13)14)11(15,16)17/h5-7,9H,3-4,18H2,1-2H3
InChIKeyZCVXRBOBTWRDOP-UHFFFAOYSA-N
MW318.27 g/mol
LogP2.54
Rot. Bonds5

About 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine

4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312086) has the molecular formula C11H16F6N4 and a molecular weight of 318.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine
PubChem CID103312086
Molecular FormulaC11H16F6N4
Molecular Weight318.27 g/mol
Exact Mass318.13
IUPAC Name4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine
SMILESCC(C)Cn1ncnc1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6N4/c1-6(2)4-21-8(19-5-20-21)3-7(18)9(10(12,13)14)11(15,16)17/h5-7,9H,3-4,18H2,1-2H3
InChIKeyZCVXRBOBTWRDOP-UHFFFAOYSA-N
XLogP2.54
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine (CID 103312086) is 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine is CC(C)Cn1ncnc1CC(N)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine?
The InChIKey is ZCVXRBOBTWRDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N4/c1-6(2)4-21-8(19-5-20-21)3-7(18)9(10(12,13)14)11(15,16)17/h5-7,9H,3-4,18H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine?
4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine has a molecular weight of 318.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).