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

C12H14BrFN4 — CID 66205048

IUPACN-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(F)cc2Br)nn1
InChIInChI=1S/C12H14BrFN4/c1-2-5-15-7-10-8-18(17-16-10)12-4-3-9(14)6-11(12)13/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeySWCKJCQFLZIQFM-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.67
Rot. Bonds5

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

N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66205048) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66205048
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC NameN-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(F)cc2Br)nn1
InChIInChI=1S/C12H14BrFN4/c1-2-5-15-7-10-8-18(17-16-10)12-4-3-9(14)6-11(12)13/h3-4,6,8,15H,2,5,7H2,1H3
InChIKeySWCKJCQFLZIQFM-UHFFFAOYSA-N
XLogP2.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.67
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-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine (CID 66205048) is N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2ccc(F)cc2Br)nn1.
What is the InChIKey of N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is SWCKJCQFLZIQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c1-2-5-15-7-10-8-18(17-16-10)12-4-3-9(14)6-11(12)13/h3-4,6,8,15H,2,5,7H2,1H3.
What are the key properties of N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 313.17 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66205048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).