3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile

C10H10BrFN2 — CID 81436799

IUPAC3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
SMILESN#CCCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C10H10BrFN2/c11-9-3-2-8(6-10(9)12)7-14-5-1-4-13/h2-3,6,14H,1,5,7H2
InChIKeyLUOBWIPCEDZAAH-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.59
Rot. Bonds4

About 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile

3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile (PubChem CID 81436799) has the molecular formula C10H10BrFN2 and a molecular weight of 257.11 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
PubChem CID81436799
Molecular FormulaC10H10BrFN2
Molecular Weight257.11 g/mol
Exact Mass256.00
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
SMILESN#CCCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C10H10BrFN2/c11-9-3-2-8(6-10(9)12)7-14-5-1-4-13/h2-3,6,14H,1,5,7H2
InChIKeyLUOBWIPCEDZAAH-UHFFFAOYSA-N
XLogP2.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile (CID 81436799) is 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile is N#CCCNCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile?
The InChIKey is LUOBWIPCEDZAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2/c11-9-3-2-8(6-10(9)12)7-14-5-1-4-13/h2-3,6,14H,1,5,7H2.
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile?
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile has a molecular weight of 257.11 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile is sourced from PubChem (CID 81436799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).