1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C8H13F3N4O — CID 103147988

IUPAC1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1nncc1C(N)CCOCC(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-15-7(4-13-14-15)6(12)2-3-16-5-8(9,10)11/h4,6H,2-3,5,12H2,1H3
InChIKeyLQCLXFHGWREXGG-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.78
Rot. Bonds5

About 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103147988) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103147988
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1nncc1C(N)CCOCC(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-15-7(4-13-14-15)6(12)2-3-16-5-8(9,10)11/h4,6H,2-3,5,12H2,1H3
InChIKeyLQCLXFHGWREXGG-UHFFFAOYSA-N
XLogP0.78
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103147988) is 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cn1nncc1C(N)CCOCC(F)(F)F.
What is the InChIKey of 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is LQCLXFHGWREXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-15-7(4-13-14-15)6(12)2-3-16-5-8(9,10)11/h4,6H,2-3,5,12H2,1H3.
What are the key properties of 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 238.21 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103147988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).