2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone

C14H15BrFNO — CID 122442523

IUPAC2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone
SMILESC=CCN(CC=C)CC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO/c1-3-7-17(8-4-2)10-14(18)12-9-11(15)5-6-13(12)16/h3-6,9H,1-2,7-8,10H2
InChIKeyXUTYVBNOXRZIEF-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.44
Rot. Bonds7

About 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone

2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone (PubChem CID 122442523) has the molecular formula C14H15BrFNO and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone
PubChem CID122442523
Molecular FormulaC14H15BrFNO
Molecular Weight312.18 g/mol
Exact Mass311.03
IUPAC Name2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone
SMILESC=CCN(CC=C)CC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO/c1-3-7-17(8-4-2)10-14(18)12-9-11(15)5-6-13(12)16/h3-6,9H,1-2,7-8,10H2
InChIKeyXUTYVBNOXRZIEF-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone?
The IUPAC name of 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone (CID 122442523) is 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone is C=CCN(CC=C)CC(=O)c1cc(Br)ccc1F.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone?
The InChIKey is XUTYVBNOXRZIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO/c1-3-7-17(8-4-2)10-14(18)12-9-11(15)5-6-13(12)16/h3-6,9H,1-2,7-8,10H2.
What are the key properties of 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone?
2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone has a molecular weight of 312.18 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone is sourced from PubChem (CID 122442523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).