N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine

C12H14BrFN4 — CID 136543431

IUPACN-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1cn(-c2ccccc2Br)nn1
InChIInChI=1S/C12H14BrFN4/c13-11-4-1-2-5-12(11)18-9-10(16-17-18)8-15-7-3-6-14/h1-2,4-5,9,15H,3,6-8H2
InChIKeyAOIODJDJWUVFJL-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.48
Rot. Bonds6

About N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine

N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine (PubChem CID 136543431) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine
PubChem CID136543431
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC NameN-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1cn(-c2ccccc2Br)nn1
InChIInChI=1S/C12H14BrFN4/c13-11-4-1-2-5-12(11)18-9-10(16-17-18)8-15-7-3-6-14/h1-2,4-5,9,15H,3,6-8H2
InChIKeyAOIODJDJWUVFJL-UHFFFAOYSA-N
XLogP2.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.48
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-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine (CID 136543431) is N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine is FCCCNCc1cn(-c2ccccc2Br)nn1.
What is the InChIKey of N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine?
The InChIKey is AOIODJDJWUVFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c13-11-4-1-2-5-12(11)18-9-10(16-17-18)8-15-7-3-6-14/h1-2,4-5,9,15H,3,6-8H2.
What are the key properties of N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine?
N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine has a molecular weight of 313.17 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromophenyl)triazol-4-yl]methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 136543431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).