2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine

C12H12BrF3N4 — CID 63998524

IUPAC2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cn(-c2ccc(Br)cc2C(F)(F)F)nn1
InChIInChI=1S/C12H12BrF3N4/c1-11(2,17)10-6-20(19-18-10)9-4-3-7(13)5-8(9)12(14,15)16/h3-6H,17H2,1-2H3
InChIKeyIRWSFCPYNMXPAQ-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.24
Rot. Bonds2

About 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine

2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine (PubChem CID 63998524) has the molecular formula C12H12BrF3N4 and a molecular weight of 349.15 g/mol. Its IUPAC name is 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
PubChem CID63998524
Molecular FormulaC12H12BrF3N4
Molecular Weight349.15 g/mol
Exact Mass348.02
IUPAC Name2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cn(-c2ccc(Br)cc2C(F)(F)F)nn1
InChIInChI=1S/C12H12BrF3N4/c1-11(2,17)10-6-20(19-18-10)9-4-3-7(13)5-8(9)12(14,15)16/h3-6H,17H2,1-2H3
InChIKeyIRWSFCPYNMXPAQ-UHFFFAOYSA-N
XLogP3.24
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine (CID 63998524) is 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine is CC(C)(N)c1cn(-c2ccc(Br)cc2C(F)(F)F)nn1.
What is the InChIKey of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
The InChIKey is IRWSFCPYNMXPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4/c1-11(2,17)10-6-20(19-18-10)9-4-3-7(13)5-8(9)12(14,15)16/h3-6H,17H2,1-2H3.
What are the key properties of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine has a molecular weight of 349.15 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine is sourced from PubChem (CID 63998524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).