3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine

C12H13F3N4 — CID 55174941

IUPAC3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine
SMILESFC(F)(F)CCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H13F3N4/c13-12(14,15)6-7-16-8-10-9-17-19(18-10)11-4-2-1-3-5-11/h1-5,9,16H,6-8H2
InChIKeyBQXTYQODAQEEBJ-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.31
Rot. Bonds5

About 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine

3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 55174941) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine
PubChem CID55174941
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine
SMILESFC(F)(F)CCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H13F3N4/c13-12(14,15)6-7-16-8-10-9-17-19(18-10)11-4-2-1-3-5-11/h1-5,9,16H,6-8H2
InChIKeyBQXTYQODAQEEBJ-UHFFFAOYSA-N
XLogP2.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine (CID 55174941) is 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine is FC(F)(F)CCNCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is BQXTYQODAQEEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c13-12(14,15)6-7-16-8-10-9-17-19(18-10)11-4-2-1-3-5-11/h1-5,9,16H,6-8H2.
What are the key properties of 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 270.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 55174941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).