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

C11H16F6N4 — CID 103312081

IUPAC4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1ncnn1C(C)C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6N4/c1-6(2)21-8(19-5-20-21)4-7(18-3)9(10(12,13)14)11(15,16)17/h5-7,9,18H,4H2,1-3H3
InChIKeyIBUQXKCNSQSEFK-UHFFFAOYSA-N
MW318.27 g/mol
LogP2.73
Rot. Bonds5

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

4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312081) has the molecular formula C11H16F6N4 and a molecular weight of 318.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
PubChem CID103312081
Molecular FormulaC11H16F6N4
Molecular Weight318.27 g/mol
Exact Mass318.13
IUPAC Name4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1ncnn1C(C)C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6N4/c1-6(2)21-8(19-5-20-21)4-7(18-3)9(10(12,13)14)11(15,16)17/h5-7,9,18H,4H2,1-3H3
InChIKeyIBUQXKCNSQSEFK-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine (CID 103312081) is 4,4,4-trifluoro-N-methyl-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-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine is CNC(Cc1ncnn1C(C)C)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
The InChIKey is IBUQXKCNSQSEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N4/c1-6(2)21-8(19-5-20-21)4-7(18-3)9(10(12,13)14)11(15,16)17/h5-7,9,18H,4H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine?
4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine has a molecular weight of 318.27 g/mol, XLogP of 2.73, 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-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).