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

C12H21F3N4O — CID 103148052

IUPAC1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCC(C)Cn1ncnc1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C12H21F3N4O/c1-9(2)6-19-11(17-8-18-19)5-10(16)3-4-20-7-12(13,14)15/h8-10H,3-7,16H2,1-2H3
InChIKeyNEACRRHDCKCHNM-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.77
Rot. Bonds8

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

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148052) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148052
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCC(C)Cn1ncnc1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C12H21F3N4O/c1-9(2)6-19-11(17-8-18-19)5-10(16)3-4-20-7-12(13,14)15/h8-10H,3-7,16H2,1-2H3
InChIKeyNEACRRHDCKCHNM-UHFFFAOYSA-N
XLogP1.77
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.77
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
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
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
5,5,5-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-propylpentan-2-amine
CID 79954395
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 80681953

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148052) is 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine is CC(C)Cn1ncnc1CC(N)CCOCC(F)(F)F.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is NEACRRHDCKCHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-9(2)6-19-11(17-8-18-19)5-10(16)3-4-20-7-12(13,14)15/h8-10H,3-7,16H2,1-2H3.
What are the key properties of 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 294.32 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).