N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine

C13H18BrClFN — CID 63389228

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
SMILESCCCCN(CCCl)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrClFN/c1-2-3-7-17(8-6-15)10-11-4-5-13(16)12(14)9-11/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyLGPSYNWVIBYBBB-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.43
Rot. Bonds7

About N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine (PubChem CID 63389228) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
PubChem CID63389228
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
SMILESCCCCN(CCCl)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrClFN/c1-2-3-7-17(8-6-15)10-11-4-5-13(16)12(14)9-11/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyLGPSYNWVIBYBBB-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389227
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177
N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 55182598
N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
CID 63389032
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine
CID 107204995
N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 2846037
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 55191844
N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine
CID 63389178
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine (CID 63389228) is N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine is CCCCN(CCCl)Cc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
The InChIKey is LGPSYNWVIBYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-2-3-7-17(8-6-15)10-11-4-5-13(16)12(14)9-11/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine is sourced from PubChem (CID 63389228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).