N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine

C13H23F3N4O — CID 103148322

IUPACN-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1ncnn1CC(C)C
InChIInChI=1S/C13H23F3N4O/c1-10(2)7-20-12(18-9-19-20)6-11(17-3)4-5-21-8-13(14,15)16/h9-11,17H,4-8H2,1-3H3
InChIKeySSUUTELJTGQSSR-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.03
Rot. Bonds9

About N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine

N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148322) has the molecular formula C13H23F3N4O and a molecular weight of 308.35 g/mol. Its IUPAC name is N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound NameN-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148322
Molecular FormulaC13H23F3N4O
Molecular Weight308.35 g/mol
Exact Mass308.18
IUPAC NameN-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1ncnn1CC(C)C
InChIInChI=1S/C13H23F3N4O/c1-10(2)7-20-12(18-9-19-20)6-11(17-3)4-5-21-8-13(14,15)16/h9-11,17H,4-8H2,1-3H3
InChIKeySSUUTELJTGQSSR-UHFFFAOYSA-N
XLogP2.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine
CID 125440078
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 63332289
4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-propylbutan-2-amine
CID 65603459
4,4,4-Trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606062
4,4,4-trifluoro-N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606264
N-ethyl-4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606469
2-methyl-N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 65649773
N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 65650398
2-methyl-N-[[2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 65650636
5,5,5-Trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-amine
CID 79953154
N-ethyl-5,5,5-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-amine
CID 79953177
5,5,5-trifluoro-N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-amine
CID 79953443

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148322) is N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine is CNC(CCOCC(F)(F)F)Cc1ncnn1CC(C)C.
What is the InChIKey of N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is SSUUTELJTGQSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O/c1-10(2)7-20-12(18-9-19-20)6-11(17-3)4-5-21-8-13(14,15)16/h9-11,17H,4-8H2,1-3H3.
What are the key properties of N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine?
N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 308.35 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).