N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide

C12H12BrF2NO — CID 80677748

IUPACN-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide
SMILESO=C(c1cc(F)cc(F)c1)N(CCBr)C1CC1
InChIInChI=1S/C12H12BrF2NO/c13-3-4-16(11-1-2-11)12(17)8-5-9(14)7-10(15)6-8/h5-7,11H,1-4H2
InChIKeyAWRSPIAJXFQAIE-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.96
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide

N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide (PubChem CID 80677748) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide
PubChem CID80677748
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide
SMILESO=C(c1cc(F)cc(F)c1)N(CCBr)C1CC1
InChIInChI=1S/C12H12BrF2NO/c13-3-4-16(11-1-2-11)12(17)8-5-9(14)7-10(15)6-8/h5-7,11H,1-4H2
InChIKeyAWRSPIAJXFQAIE-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.96
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-cyclobutyl-3-fluoro-5-methylbenzamide
CID 102873053
3-bromo-N-(2-bromoethyl)-N-cyclopentyl-5-fluorobenzamide
CID 80658999
N-(2-chloroethyl)-N-cyclopropyl-3,5-difluorobenzamide
CID 63394666
N-(2-bromoethyl)-N-cyclobutyl-4-fluorobenzamide
CID 102873060
N-(2-bromoethyl)-3,5-dichloro-N-cyclohexylbenzamide
CID 80658625
N-(2-bromoethyl)-N-cyclopropylnaphthalene-2-carboxamide
CID 80665126
N-(2-bromoethyl)-N-cyclopropylfuran-3-carboxamide
CID 80665124
N-cyclopropyl-3,5-difluoro-N-(pyridin-4-ylmethyl)benzamide
CID 47017136
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-4-fluorobenzamide
CID 82878746
N-cyclopropyl-3-fluoro-N-propyl-5-sulfamoylbenzamide
CID 65388135
N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide
CID 80665330
N-(2-bromoethyl)-N-cyclobutyl-3-(trifluoromethyl)benzamide
CID 102873211

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide (CID 80677748) is N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide is O=C(c1cc(F)cc(F)c1)N(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide?
The InChIKey is AWRSPIAJXFQAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO/c13-3-4-16(11-1-2-11)12(17)8-5-9(14)7-10(15)6-8/h5-7,11H,1-4H2.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide?
N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide has a molecular weight of 304.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-3,5-difluorobenzamide is sourced from PubChem (CID 80677748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).