3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide

C16H14BrF2NO — CID 81457778

IUPAC3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2c(F)cccc2F)cc1Br
InChIInChI=1S/C16H14BrF2NO/c1-9-6-7-11(8-12(9)17)16(21)20-10(2)15-13(18)4-3-5-14(15)19/h3-8,10H,1-2H3,(H,20,21)
InChIKeyBHSMGYJJSGXCQF-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.53
Rot. Bonds3

About 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide

3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide (PubChem CID 81457778) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide
PubChem CID81457778
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2c(F)cccc2F)cc1Br
InChIInChI=1S/C16H14BrF2NO/c1-9-6-7-11(8-12(9)17)16(21)20-10(2)15-13(18)4-3-5-14(15)19/h3-8,10H,1-2H3,(H,20,21)
InChIKeyBHSMGYJJSGXCQF-UHFFFAOYSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-2-methylbenzamide
CID 65306853
2-bromo-N-[1-(2,6-difluorophenyl)ethyl]pyridine-4-carboxamide
CID 103754324
3-bromo-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-methylbenzamide
CID 79465552
3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 81458325
3-bromo-N-[1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 81457779
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-bromo-4-methylbenzamide
CID 171390408
N-[1-(4-bromophenyl)ethyl]-3-fluoro-4-methylbenzamide
CID 45351842
N-[(2S)-1-aminopropan-2-yl]-3-bromo-4-methylbenzamide;hydrochloride
CID 120507815
3-bromo-N-[2-(2-fluorophenyl)ethyl]-4-methylbenzamide
CID 81472463
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387
3-bromo-N-(2-bromo-4,6-difluorophenyl)-4-methylbenzamide
CID 81471642

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide (CID 81457778) is 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C)c2c(F)cccc2F)cc1Br.
What is the InChIKey of 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide?
The InChIKey is BHSMGYJJSGXCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c1-9-6-7-11(8-12(9)17)16(21)20-10(2)15-13(18)4-3-5-14(15)19/h3-8,10H,1-2H3,(H,20,21).
What are the key properties of 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide?
3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide has a molecular weight of 354.19 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 81457778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).