N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine

C10H13BrFN — CID 43248382

IUPACN-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C10H13BrFN/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6,13H,2-3,7H2,1H3
InChIKeyDFQQCCPXZYAJKI-UHFFFAOYSA-N
MW246.12 g/mol
LogP3.09
Rot. Bonds4

About N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine

N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine (PubChem CID 43248382) has the molecular formula C10H13BrFN and a molecular weight of 246.12 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
PubChem CID43248382
Molecular FormulaC10H13BrFN
Molecular Weight246.12 g/mol
Exact Mass245.02
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C10H13BrFN/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6,13H,2-3,7H2,1H3
InChIKeyDFQQCCPXZYAJKI-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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Related Compounds

2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
4-(3-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 79709608
N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
CID 79709186
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 79710180
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 79702544
ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate
CID 79710345
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616722
N-[[3-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 81313712
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine
CID 106242697
2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83160212
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine (CID 43248382) is N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine is CCCNCc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine?
The InChIKey is DFQQCCPXZYAJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6,13H,2-3,7H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine?
N-[(3-bromo-5-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-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43248382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).