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

C17H17BrFNO — CID 80656052

IUPACN-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCBr)Cc2ccccc2)c(F)c1
InChIInChI=1S/C17H17BrFNO/c1-13-7-8-15(16(19)11-13)17(21)20(10-9-18)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyZVYPVBHEGNFVFT-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.17
Rot. Bonds5

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

N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide (PubChem CID 80656052) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide
PubChem CID80656052
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC NameN-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCBr)Cc2ccccc2)c(F)c1
InChIInChI=1S/C17H17BrFNO/c1-13-7-8-15(16(19)11-13)17(21)20(10-9-18)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyZVYPVBHEGNFVFT-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.17
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-benzyl-N-(2-bromoethyl)-2,5-difluorobenzamide
CID 80655955
N-benzyl-N-(2-bromoethyl)-5-chloro-2-methylbenzamide
CID 82875926
N-(2-aminoethyl)-N-benzyl-2-hydroxy-5-methylbenzamide
CID 61014053
N-(2-aminoethyl)-N-benzyl-2-fluoro-4-hydroxybenzamide
CID 107674367
N-benzyl-N-(2-bromoethyl)-2-methylpyridine-3-carboxamide
CID 80661556
N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide
CID 107677531
N-(2-bromoethyl)-N-cyclopropyl-2-fluoro-4-methylbenzamide
CID 80665330
N-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 80661970
N-ethyl-2-fluoro-4-methyl-N-propylbenzamide
CID 79779356
N-(2-aminoethyl)-N-benzyl-5-fluoro-2-methylbenzamide
CID 63047882
N-(2-bromoethyl)-N-ethyl-2,4-difluorobenzamide
CID 80661130
N-benzyl-N-(2-bromoethyl)-3,5-dihydroxybenzamide
CID 107705893

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide (CID 80656052) is N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide is Cc1ccc(C(=O)N(CCBr)Cc2ccccc2)c(F)c1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide?
The InChIKey is ZVYPVBHEGNFVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-13-7-8-15(16(19)11-13)17(21)20(10-9-18)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide?
N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide has a molecular weight of 350.23 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 80656052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).