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

C13H18Br2FN — CID 80672475

IUPACN-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18Br2FN/c1-2-3-7-17(8-6-14)10-11-9-12(15)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeySOYQZXYAOJRDGK-UHFFFAOYSA-N
MW367.10 g/mol
LogP4.59
Rot. Bonds7

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

N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine (PubChem CID 80672475) has the molecular formula C13H18Br2FN and a molecular weight of 367.10 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine
PubChem CID80672475
Molecular FormulaC13H18Br2FN
Molecular Weight367.10 g/mol
Exact Mass364.98
IUPAC NameN-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H18Br2FN/c1-2-3-7-17(8-6-14)10-11-9-12(15)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeySOYQZXYAOJRDGK-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.10
LogP ≤ 54.59
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-[(5-bromo-2-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 55182598
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine
CID 55003142
N-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
CID 63389032
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 80670345
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine
CID 80672295
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
N'-benzyl-N'-[(5-bromo-2-fluorophenyl)methyl]propane-1,3-diamine
CID 107365337
N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 80672187
N-[(2-fluorophenyl)methyl]-N-heptyloctan-1-amine
CID 6425660
2-[(5-bromo-2-fluorophenyl)methyl-(2,2-dimethoxyethyl)amino]ethanol
CID 122143727
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]cyclopentanamine
CID 80672620

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine (CID 80672475) is N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine is CCCCN(CCBr)Cc1cc(Br)ccc1F.
What is the InChIKey of N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine?
The InChIKey is SOYQZXYAOJRDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2FN/c1-2-3-7-17(8-6-14)10-11-9-12(15)4-5-13(11)16/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine?
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine has a molecular weight of 367.10 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 80672475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).