N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide

C13H16BrF2NO — CID 80658889

IUPACN-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
SMILESCCCCN(CCBr)C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H16BrF2NO/c1-2-3-8-17(9-7-14)13(18)12-10(15)5-4-6-11(12)16/h4-6H,2-3,7-9H2,1H3
InChIKeyWQAMZLIIGUBWMC-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.60
Rot. Bonds6

About N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide

N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide (PubChem CID 80658889) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
PubChem CID80658889
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC NameN-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
SMILESCCCCN(CCBr)C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H16BrF2NO/c1-2-3-8-17(9-7-14)13(18)12-10(15)5-4-6-11(12)16/h4-6H,2-3,7-9H2,1H3
InChIKeyWQAMZLIIGUBWMC-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.60
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-butyl-2,4-difluorobenzamide
CID 80662300
2-bromo-6-fluoro-N-hexyl-N-(2-hydroxyethyl)benzamide
CID 114559534
2-(dibutylamino)-1-(2,6-difluorophenyl)ethanone
CID 43227933
N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide
CID 80659580
N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide
CID 80659762
2-[(2,6-difluorobenzoyl)-propylamino]acetic acid
CID 61011405
N-(2-bromoethyl)-2-fluoro-6-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492451
2,6-difluoro-N-pentyl-N-phenylbenzamide
CID 135075330
N-(2-bromoethyl)-N-butyl-2-ethoxybenzamide
CID 80659573
N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
CID 114028179
N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide
CID 102922718
N-(2-bromoethyl)-N-butyl-5-ethylthiophene-2-carboxamide
CID 80659849

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide (CID 80658889) is N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide is CCCCN(CCBr)C(=O)c1c(F)cccc1F.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide?
The InChIKey is WQAMZLIIGUBWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-2-3-8-17(9-7-14)13(18)12-10(15)5-4-6-11(12)16/h4-6H,2-3,7-9H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide?
N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide has a molecular weight of 320.18 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide is sourced from PubChem (CID 80658889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).