N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide

C13H16BrF2NO — CID 80662300

IUPACN-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide
SMILESCCCCN(CCBr)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16BrF2NO/c1-2-3-7-17(8-6-14)13(18)11-5-4-10(15)9-12(11)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyJCRDQMHDGQVZBJ-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.60
Rot. Bonds6

About N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide

N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide (PubChem CID 80662300) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide
PubChem CID80662300
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC NameN-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide
SMILESCCCCN(CCBr)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16BrF2NO/c1-2-3-7-17(8-6-14)13(18)11-5-4-10(15)9-12(11)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyJCRDQMHDGQVZBJ-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-ethyl-2,4-difluorobenzamide
CID 80661130
N-butyl-N-(2,4-difluorobenzoyl)-2,4-difluorobenzamide
CID 91717088
N-butyl-2,4-difluoro-N-methylbenzamide
CID 86978137
N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide
CID 80659762
N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
CID 114028179
N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
CID 80658889
N-(2-bromoethyl)-2,4-difluoro-N-propan-2-ylbenzamide
CID 80665263
N,N-bis(2-ethylhexyl)-2,4-difluorobenzamide
CID 91717598
N-ethyl-2,4-difluoro-N-(2-hydroxyethyl)benzamide
CID 60653825
N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide
CID 80659580
N-(3-bromopropyl)-N-ethyl-2-fluoro-4-hydroxybenzamide
CID 107677720
N-(2-aminoethyl)-N-butyl-2-fluoro-4-methoxybenzamide
CID 102885358

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide (CID 80662300) is N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide is CCCCN(CCBr)C(=O)c1ccc(F)cc1F.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide?
The InChIKey is JCRDQMHDGQVZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-2-3-7-17(8-6-14)13(18)11-5-4-10(15)9-12(11)16/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide?
N-(2-bromoethyl)-N-butyl-2,4-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-2,4-difluorobenzamide is sourced from PubChem (CID 80662300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).