3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide

C12H13BrFNO — CID 103528184

IUPAC3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO/c1-8(2)5-6-15-12(16)9-3-4-11(14)10(13)7-9/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyMEPPXBVDUFHPHR-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.28
Rot. Bonds3

About 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide

3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide (PubChem CID 103528184) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide
PubChem CID103528184
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO/c1-8(2)5-6-15-12(16)9-3-4-11(14)10(13)7-9/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyMEPPXBVDUFHPHR-UHFFFAOYSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528204
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
CID 107900308
3,5-dibromo-N-(3-methylbut-2-enyl)benzamide
CID 106189386
3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 99849695
2-[[2-[(3-bromo-4-fluorobenzoyl)amino]acetyl]amino]acetic acid
CID 114019599
N-(2-aminopropyl)-3-bromo-4-fluorobenzamide
CID 107956111
3-bromo-N-(2-bromo-3-methylbutyl)-4-fluorobenzamide
CID 107956828
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
3-bromo-4-fluoro-N-[(2-methylcyclopropyl)methyl]benzamide
CID 103706830
(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
CID 166092218
3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide
CID 106179688
3-bromo-N-(2-bromo-3-ethylpentyl)-4-fluorobenzamide
CID 106288362

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide (CID 103528184) is 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide is CC(C)=CCNC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide?
The InChIKey is MEPPXBVDUFHPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-8(2)5-6-15-12(16)9-3-4-11(14)10(13)7-9/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide?
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide has a molecular weight of 286.14 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 103528184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).