4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one

C12H10ClFO2 — CID 114725511

IUPAC4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one
SMILESO=C(CCCCl)c1cc2cccc(F)c2o1
InChIInChI=1S/C12H10ClFO2/c13-6-2-5-10(15)11-7-8-3-1-4-9(14)12(8)16-11/h1,3-4,7H,2,5-6H2
InChIKeyQXPKDIUNQRMRAU-UHFFFAOYSA-N
MW240.66 g/mol
LogP3.77
Rot. Bonds4

About 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one

4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one (PubChem CID 114725511) has the molecular formula C12H10ClFO2 and a molecular weight of 240.66 g/mol. Its IUPAC name is 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one
PubChem CID114725511
Molecular FormulaC12H10ClFO2
Molecular Weight240.66 g/mol
Exact Mass240.04
IUPAC Name4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one
SMILESO=C(CCCCl)c1cc2cccc(F)c2o1
InChIInChI=1S/C12H10ClFO2/c13-6-2-5-10(15)11-7-8-3-1-4-9(14)12(8)16-11/h1,3-4,7H,2,5-6H2
InChIKeyQXPKDIUNQRMRAU-UHFFFAOYSA-N
XLogP3.77
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-fluoro-1-benzofuran-2-yl)-4-methoxybutan-1-one
CID 114725347
7-fluoro-1-benzofuran-2-carboxylic acid
CID 22244304
4-amino-1-(7-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736248
2-ethylsulfanyl-1-(7-fluoro-1-benzofuran-2-yl)ethanone
CID 114725353
2-cycloheptyl-1-(7-fluoro-1-benzofuran-2-yl)ethanone
CID 115809805
1-(7-fluoro-1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
CID 114736948
2-(1-aminocyclobutyl)-1-(7-fluoro-1-benzofuran-2-yl)ethanone
CID 114736987
1-(7-fluoro-1-benzofuran-2-yl)-2-(3-fluorophenyl)sulfanylethanone
CID 114725527
(3,5-difluorophenyl)-(7-fluoro-1-benzofuran-2-yl)methanone
CID 115957454
(3,4-difluorophenyl)-(7-fluoro-1-benzofuran-2-yl)methanone
CID 115957426
(7-fluoro-1-benzofuran-2-yl)-(furan-2-yl)methanone
CID 114725192
[1-(aminomethyl)cyclohexyl]-(7-fluoro-1-benzofuran-2-yl)methanone
CID 114737168

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one (CID 114725511) is 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one is O=C(CCCCl)c1cc2cccc(F)c2o1.
What is the InChIKey of 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one?
The InChIKey is QXPKDIUNQRMRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFO2/c13-6-2-5-10(15)11-7-8-3-1-4-9(14)12(8)16-11/h1,3-4,7H,2,5-6H2.
What are the key properties of 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one?
4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one has a molecular weight of 240.66 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(7-fluoro-1-benzofuran-2-yl)butan-1-one is sourced from PubChem (CID 114725511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).