N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide

C13H15BrFNO — CID 80665330

IUPACN-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCBr)C2CC2)c(F)c1
InChIInChI=1S/C13H15BrFNO/c1-9-2-5-11(12(15)8-9)13(17)16(7-6-14)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeyHWYIBMCCTKHESF-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.13
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide

N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide (PubChem CID 80665330) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide
PubChem CID80665330
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCBr)C2CC2)c(F)c1
InChIInChI=1S/C13H15BrFNO/c1-9-2-5-11(12(15)8-9)13(17)16(7-6-14)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeyHWYIBMCCTKHESF-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.13
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-cyclopentyl-2-fluoro-5-methylbenzamide
CID 80659303
2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide
CID 102872929
N-(2-aminoethyl)-N-cyclopropyl-2-hydroxy-5-methylbenzamide
CID 61350342
2-bromo-N-cyclopropyl-5-methyl-N-propylbenzamide
CID 81005817
N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-4-methylbenzamide
CID 79776956
N-cyclohexyl-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzamide
CID 62510137
N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide
CID 80656052
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2-fluoro-5-methylbenzamide
CID 76945662
N-(3-aminopropyl)-N-cyclohexyl-2-fluoro-5-methylbenzamide
CID 62515468
N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide
CID 102873053
4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide
CID 80658918
4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide
CID 113296216

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide (CID 80665330) is N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N(CCBr)C2CC2)c(F)c1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide?
The InChIKey is HWYIBMCCTKHESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-9-2-5-11(12(15)8-9)13(17)16(7-6-14)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide?
N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide has a molecular weight of 300.17 g/mol, XLogP of 3.13, 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-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 80665330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).