1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione

C13H8BrFO3 — CID 82966938

IUPAC1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ccc(Br)cc1F)c1ccco1
InChIInChI=1S/C13H8BrFO3/c14-8-3-4-9(10(15)6-8)11(16)7-12(17)13-2-1-5-18-13/h1-6H,7H2
InChIKeyYUCDQZUYZYMXNY-UHFFFAOYSA-N
MW311.11 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione

1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione (PubChem CID 82966938) has the molecular formula C13H8BrFO3 and a molecular weight of 311.11 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione
PubChem CID82966938
Molecular FormulaC13H8BrFO3
Molecular Weight311.11 g/mol
Exact Mass309.96
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ccc(Br)cc1F)c1ccco1
InChIInChI=1S/C13H8BrFO3/c14-8-3-4-9(10(15)6-8)11(16)7-12(17)13-2-1-5-18-13/h1-6H,7H2
InChIKeyYUCDQZUYZYMXNY-UHFFFAOYSA-N
XLogP3.64
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.11
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-(furan-2-yl)ethanone
CID 62716973
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387892
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]furan-2-carboxamide
CID 55857773
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
1-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone
CID 61056501
1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726632
1-(4-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)ethanone
CID 61079156
1-(4-bromo-2-fluorophenyl)-4,4-diethoxybutane-1,3-dione
CID 82967020
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 22782329
N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 51965230

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione (CID 82966938) is 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione is O=C(CC(=O)c1ccc(Br)cc1F)c1ccco1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione?
The InChIKey is YUCDQZUYZYMXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFO3/c14-8-3-4-9(10(15)6-8)11(16)7-12(17)13-2-1-5-18-13/h1-6H,7H2.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione?
1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione has a molecular weight of 311.11 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione is sourced from PubChem (CID 82966938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).