N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine

C10H13BrFN — CID 24689468

IUPACN-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1F
InChIInChI=1S/C10H13BrFN/c1-2-5-13-7-8-6-9(11)3-4-10(8)12/h3-4,6,13H,2,5,7H2,1H3
InChIKeyWFBLDEADLRETSL-UHFFFAOYSA-N
MW246.12 g/mol
LogP3.09
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine

N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine (PubChem CID 24689468) has the molecular formula C10H13BrFN and a molecular weight of 246.12 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine
PubChem CID24689468
Molecular FormulaC10H13BrFN
Molecular Weight246.12 g/mol
Exact Mass245.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1F
InChIInChI=1S/C10H13BrFN/c1-2-5-13-7-8-6-9(11)3-4-10(8)12/h3-4,6,13H,2,5,7H2,1H3
InChIKeyWFBLDEADLRETSL-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine (CID 24689468) is N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine is CCCNCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is WFBLDEADLRETSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN/c1-2-5-13-7-8-6-9(11)3-4-10(8)12/h3-4,6,13H,2,5,7H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 246.12 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 24689468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).