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

C13H14BrF3N4 — CID 66206309

IUPACN-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(Br)cc2C(F)(F)F)nn1
InChIInChI=1S/C13H14BrF3N4/c1-2-5-18-7-10-8-21(20-19-10)12-4-3-9(14)6-11(12)13(15,16)17/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyQHGZEUWZYOIWQB-UHFFFAOYSA-N
MW363.18 g/mol
LogP3.55
Rot. Bonds5

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

N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66206309) has the molecular formula C13H14BrF3N4 and a molecular weight of 363.18 g/mol. Its IUPAC name is N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66206309
Molecular FormulaC13H14BrF3N4
Molecular Weight363.18 g/mol
Exact Mass362.04
IUPAC NameN-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(Br)cc2C(F)(F)F)nn1
InChIInChI=1S/C13H14BrF3N4/c1-2-5-18-7-10-8-21(20-19-10)12-4-3-9(14)6-11(12)13(15,16)17/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyQHGZEUWZYOIWQB-UHFFFAOYSA-N
XLogP3.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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 N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine (CID 66206309) is N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2ccc(Br)cc2C(F)(F)F)nn1.
What is the InChIKey of N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is QHGZEUWZYOIWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N4/c1-2-5-18-7-10-8-21(20-19-10)12-4-3-9(14)6-11(12)13(15,16)17/h3-4,6,8,18H,2,5,7H2,1H3.
What are the key properties of N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 363.18 g/mol, XLogP of 3.55, 5 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]propan-1-amine is sourced from PubChem (CID 66206309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).