4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide

C12H13BrFNO — CID 115631325

IUPAC4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO/c1-3-4-8(2)15-12(16)10-6-5-9(13)7-11(10)14/h3,5-8H,1,4H2,2H3,(H,15,16)
InChIKeyXPKZHBAEXBRXAI-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.28
Rot. Bonds4

About 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide

4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide (PubChem CID 115631325) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide
PubChem CID115631325
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO/c1-3-4-8(2)15-12(16)10-6-5-9(13)7-11(10)14/h3,5-8H,1,4H2,2H3,(H,15,16)
InChIKeyXPKZHBAEXBRXAI-UHFFFAOYSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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

4-bromo-2-methoxy-N-pent-4-en-2-ylbenzamide
CID 115631363
3-fluoro-4-(pent-4-en-2-ylcarbamoyl)benzenesulfonyl chloride
CID 113467227
4-bromo-2-fluoro-N-pentan-3-ylbenzamide
CID 24698331
4-bromo-2-fluoro-N-(2-methylpentan-3-yl)benzamide
CID 54949695
3,4,5-trifluoro-N-pent-4-en-2-ylbenzamide
CID 115631311
4-fluoro-N-pent-4-en-2-ylbenzamide
CID 115631330
4-bromo-N-(2,2-difluoroethyl)-2-fluorobenzamide
CID 79080028
4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60674522
5-bromo-2-fluoro-N-pentan-2-ylbenzamide
CID 24700042
2-[(4-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 24690745
4-bromo-N-[(2R)-2-(ethylamino)propyl]-2-fluorobenzamide
CID 120650065
4-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965747

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide?
The IUPAC name of 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide (CID 115631325) is 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide is C=CCC(C)NC(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide?
The InChIKey is XPKZHBAEXBRXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-3-4-8(2)15-12(16)10-6-5-9(13)7-11(10)14/h3,5-8H,1,4H2,2H3,(H,15,16).
What are the key properties of 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide?
4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide has a molecular weight of 286.14 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-pent-4-en-2-ylbenzamide is sourced from PubChem (CID 115631325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).