N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine

C13H12BrF3N4 — CID 66206101

IUPACN-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(Br)ccc1-n1cc(CNC2CC2)nn1
InChIInChI=1S/C13H12BrF3N4/c14-8-1-4-12(11(5-8)13(15,16)17)21-7-10(19-20-21)6-18-9-2-3-9/h1,4-5,7,9,18H,2-3,6H2
InChIKeyZUTDLYGBZZVMIP-UHFFFAOYSA-N
MW361.17 g/mol
LogP3.30
Rot. Bonds4

About N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine

N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine (PubChem CID 66206101) has the molecular formula C13H12BrF3N4 and a molecular weight of 361.17 g/mol. Its IUPAC name is N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
PubChem CID66206101
Molecular FormulaC13H12BrF3N4
Molecular Weight361.17 g/mol
Exact Mass360.02
IUPAC NameN-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(Br)ccc1-n1cc(CNC2CC2)nn1
InChIInChI=1S/C13H12BrF3N4/c14-8-1-4-12(11(5-8)13(15,16)17)21-7-10(19-20-21)6-18-9-2-3-9/h1,4-5,7,9,18H,2-3,6H2
InChIKeyZUTDLYGBZZVMIP-UHFFFAOYSA-N
XLogP3.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine (CID 66206101) is N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine is FC(F)(F)c1cc(Br)ccc1-n1cc(CNC2CC2)nn1.
What is the InChIKey of N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is ZUTDLYGBZZVMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4/c14-8-1-4-12(11(5-8)13(15,16)17)21-7-10(19-20-21)6-18-9-2-3-9/h1,4-5,7,9,18H,2-3,6H2.
What are the key properties of N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine?
N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 361.17 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66206101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).