N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine

C13H14BrF3N4 — CID 66204688

IUPACN-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2cc(Br)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H14BrF3N4/c1-8(2)18-6-11-7-21(20-19-11)12-4-9(13(15,16)17)3-10(14)5-12/h3-5,7-8,18H,6H2,1-2H3
InChIKeyREUIOQMGJJQXOC-UHFFFAOYSA-N
MW363.18 g/mol
LogP3.55
Rot. Bonds4

About N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 66204688) has the molecular formula C13H14BrF3N4 and a molecular weight of 363.18 g/mol. Its IUPAC name is N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID66204688
Molecular FormulaC13H14BrF3N4
Molecular Weight363.18 g/mol
Exact Mass362.04
IUPAC NameN-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2cc(Br)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H14BrF3N4/c1-8(2)18-6-11-7-21(20-19-11)12-4-9(13(15,16)17)3-10(14)5-12/h3-5,7-8,18H,6H2,1-2H3
InChIKeyREUIOQMGJJQXOC-UHFFFAOYSA-N
XLogP3.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine (CID 66204688) is N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(-c2cc(Br)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is REUIOQMGJJQXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N4/c1-8(2)18-6-11-7-21(20-19-11)12-4-9(13(15,16)17)3-10(14)5-12/h3-5,7-8,18H,6H2,1-2H3.
What are the key properties of N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 363.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66204688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).