4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine

C10H14F6N4 — CID 103312080

IUPAC4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
SMILESCC(C)n1ncnc1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6N4/c1-5(2)20-7(18-4-19-20)3-6(17)8(9(11,12)13)10(14,15)16/h4-6,8H,3,17H2,1-2H3
InChIKeyHBRSPUHYBKLUCX-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.47
Rot. Bonds4

About 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine

4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312080) has the molecular formula C10H14F6N4 and a molecular weight of 304.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
PubChem CID103312080
Molecular FormulaC10H14F6N4
Molecular Weight304.24 g/mol
Exact Mass304.11
IUPAC Name4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
SMILESCC(C)n1ncnc1CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6N4/c1-5(2)20-7(18-4-19-20)3-6(17)8(9(11,12)13)10(14,15)16/h4-6,8H,3,17H2,1-2H3
InChIKeyHBRSPUHYBKLUCX-UHFFFAOYSA-N
XLogP2.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-(2-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine (CID 103312080) is 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine is CC(C)n1ncnc1CC(N)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
The InChIKey is HBRSPUHYBKLUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6N4/c1-5(2)20-7(18-4-19-20)3-6(17)8(9(11,12)13)10(14,15)16/h4-6,8H,3,17H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine has a molecular weight of 304.24 g/mol, XLogP of 2.47, 4 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-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).