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

C9H12F6N4 — CID 103312072

IUPAC4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1ncnn1C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N4/c1-16-5(3-6-17-4-18-19(6)2)7(8(10,11)12)9(13,14)15/h4-5,7,16H,3H2,1-2H3
InChIKeyBHNDKPSLASCUEY-UHFFFAOYSA-N
MW290.21 g/mol
LogP1.69
Rot. Bonds4

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

4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312072) has the molecular formula C9H12F6N4 and a molecular weight of 290.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
PubChem CID103312072
Molecular FormulaC9H12F6N4
Molecular Weight290.21 g/mol
Exact Mass290.10
IUPAC Name4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1ncnn1C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6N4/c1-16-5(3-6-17-4-18-19(6)2)7(8(10,11)12)9(13,14)15/h4-5,7,16H,3H2,1-2H3
InChIKeyBHNDKPSLASCUEY-UHFFFAOYSA-N
XLogP1.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine
CID 50988291
(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
6-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 171533053
4-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]piperidine
CID 174285600
1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine
CID 178009259
5-[(3R)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine
CID 1493022
5-[(3S)-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-9H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8-amine
CID 1493023
5-[3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-7H-[1,2,4]triazolo[1,5-d][1,2,4]triazepin-8(9H)-imine
CID 4100989

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine (CID 103312072) is 4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine is CNC(Cc1ncnn1C)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
The InChIKey is BHNDKPSLASCUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6N4/c1-16-5(3-6-17-4-18-19(6)2)7(8(10,11)12)9(13,14)15/h4-5,7,16H,3H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine has a molecular weight of 290.21 g/mol, XLogP of 1.69, 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-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).