1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine

C12H12BrF3N4 — CID 64855886

IUPAC1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(C(C)N)nnn1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N4/c1-6(17)11-7(2)20(19-18-11)8-3-4-10(13)9(5-8)12(14,15)16/h3-6H,17H2,1-2H3
InChIKeyCHWNHSAKFSAUIL-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.38
Rot. Bonds2

About 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine

1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine (PubChem CID 64855886) has the molecular formula C12H12BrF3N4 and a molecular weight of 349.15 g/mol. Its IUPAC name is 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine
PubChem CID64855886
Molecular FormulaC12H12BrF3N4
Molecular Weight349.15 g/mol
Exact Mass348.02
IUPAC Name1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(C(C)N)nnn1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N4/c1-6(17)11-7(2)20(19-18-11)8-3-4-10(13)9(5-8)12(14,15)16/h3-6H,17H2,1-2H3
InChIKeyCHWNHSAKFSAUIL-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine (CID 64855886) is 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine is Cc1c(C(C)N)nnn1-c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine?
The InChIKey is CHWNHSAKFSAUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4/c1-6(17)11-7(2)20(19-18-11)8-3-4-10(13)9(5-8)12(14,15)16/h3-6H,17H2,1-2H3.
What are the key properties of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine?
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine has a molecular weight of 349.15 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine is sourced from PubChem (CID 64855886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).