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

C13H18BrClFN — CID 55182598

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
SMILESCCCCN(CCCl)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrClFN/c1-2-3-7-17(8-6-15)10-11-9-12(14)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyFJMCRVBOXTVGJH-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.43
Rot. Bonds7

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

N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine (PubChem CID 55182598) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
PubChem CID55182598
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
SMILESCCCCN(CCCl)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18BrClFN/c1-2-3-7-17(8-6-15)10-11-9-12(14)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyFJMCRVBOXTVGJH-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-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine
CID 80672475
N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
CID 63389032
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine
CID 55003142
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
N'-benzyl-N'-[(5-bromo-2-fluorophenyl)methyl]propane-1,3-diamine
CID 107365337
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
CID 63386609
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
CID 115214767
N-[(2-fluorophenyl)methyl]-N-heptyloctan-1-amine
CID 6425660
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 80670345
N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyethyl)ethanesulfonamide
CID 111439949

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine (CID 55182598) is N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine is CCCCN(CCCl)Cc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
The InChIKey is FJMCRVBOXTVGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-2-3-7-17(8-6-15)10-11-9-12(14)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine?
N-[(5-bromo-2-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-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine is sourced from PubChem (CID 55182598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).