1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one

C13H14FNO3 — CID 168925906

IUPAC1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one
SMILESO=C(c1ccc2ccoc2c1)C(CCO)NCF
InChIInChI=1S/C13H14FNO3/c14-8-15-11(3-5-16)13(17)10-2-1-9-4-6-18-12(9)7-10/h1-2,4,6-7,11,15-16H,3,5,8H2
InChIKeyIWHKVQHDMPLCFH-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.88
Rot. Bonds6

About 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one

1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one (PubChem CID 168925906) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one
PubChem CID168925906
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one
SMILESO=C(c1ccc2ccoc2c1)C(CCO)NCF
InChIInChI=1S/C13H14FNO3/c14-8-15-11(3-5-16)13(17)10-2-1-9-4-6-18-12(9)7-10/h1-2,4,6-7,11,15-16H,3,5,8H2
InChIKeyIWHKVQHDMPLCFH-UHFFFAOYSA-N
XLogP1.88
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzofuran-6-yl)-2-cyclopropyl-2-(fluoromethylamino)ethanone
CID 168924259
1-(1-benzofuran-6-yl)-2-(ethylamino)butan-1-one
CID 166892629
1-(1-benzofuran-6-yl)-2-(ethylamino)-3,3-difluoropropan-1-one
CID 166892538
1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one
CID 166892590
1-(1-benzofuran-5-yl)-3-fluoro-2-(methylamino)propan-1-one
CID 169069289
3-(1-benzofuran-6-yl)-2-(ethylamino)but-3-en-1-ol
CID 166892632
1-(1-benzofuran-6-yl)ethenol
CID 137387938
2-(1-benzofuran-6-yl)-5-chloro-N-ethylpent-1-en-3-amine
CID 168925902
(naphthalen-1-ylamino)methyl 1-benzofuran-6-carboxylate
CID 175007039
1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one
CID 166892597
3-(1-benzofuran-6-yl)-4-fluoro-N-methylbutan-2-amine
CID 166892557
(NE)-N-[1-(1-benzofuran-6-yl)ethylidene]hydroxylamine
CID 87119506

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one?
The IUPAC name of 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one (CID 168925906) is 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one is O=C(c1ccc2ccoc2c1)C(CCO)NCF.
What is the InChIKey of 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one?
The InChIKey is IWHKVQHDMPLCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-8-15-11(3-5-16)13(17)10-2-1-9-4-6-18-12(9)7-10/h1-2,4,6-7,11,15-16H,3,5,8H2.
What are the key properties of 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one?
1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one has a molecular weight of 251.26 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-6-yl)-2-(fluoromethylamino)-4-hydroxybutan-1-one is sourced from PubChem (CID 168925906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).