4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine

C11H16F6N4 — CID 103312073

IUPAC4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine
SMILESCCCNC(Cc1ncnn1C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6N4/c1-3-4-18-7(5-8-19-6-20-21(8)2)9(10(12,13)14)11(15,16)17/h6-7,9,18H,3-5H2,1-2H3
InChIKeyUGESDEVFFUNJJF-UHFFFAOYSA-N
MW318.27 g/mol
LogP2.47
Rot. Bonds6

About 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine

4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312073) has the molecular formula C11H16F6N4 and a molecular weight of 318.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine
PubChem CID103312073
Molecular FormulaC11H16F6N4
Molecular Weight318.27 g/mol
Exact Mass318.13
IUPAC Name4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine
SMILESCCCNC(Cc1ncnn1C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6N4/c1-3-4-18-7(5-8-19-6-20-21(8)2)9(10(12,13)14)11(15,16)17/h6-7,9,18H,3-5H2,1-2H3
InChIKeyUGESDEVFFUNJJF-UHFFFAOYSA-N
XLogP2.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-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

Related Compounds

3-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine
CID 50988291
4-[3-(Propan-2-YL)-4H-1,2,4-triazol-4-YL]piperidine
CID 83280667
4-[3-Methyl-5-(propan-2-yl)-1H-1,2,4-triazol-1-yl]piperidine
CID 71428336
(2S)-2-[3-isobutyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 131942532
(1S)-1-cyclopentyl-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 137992965
4-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]piperidine
CID 84037116
4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine
CID 84037654
4-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 146389227
4-[[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 170069604
4-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]piperidine
CID 174285600
Ethane;1-propan-2-yl-4-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 176692230
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43783924

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine (CID 103312073) is 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine is CCCNC(Cc1ncnn1C)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine?
The InChIKey is UGESDEVFFUNJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N4/c1-3-4-18-7(5-8-19-6-20-21(8)2)9(10(12,13)14)11(15,16)17/h6-7,9,18H,3-5H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine?
4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine has a molecular weight of 318.27 g/mol, XLogP of 2.47, 6 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-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).