5-fluoro-4-methyl-3H-2-benzofuran-1-one

C9H7FO2 — CID 130120798

IUPAC5-fluoro-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(F)ccc2c1COC2=O
InChIInChI=1S/C9H7FO2/c1-5-7-4-12-9(11)6(7)2-3-8(5)10/h2-3H,4H2,1H3
InChIKeyZHGCXVKYJQQLHY-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.80
Rot. Bonds

About 5-fluoro-4-methyl-3H-2-benzofuran-1-one

5-fluoro-4-methyl-3H-2-benzofuran-1-one (PubChem CID 130120798) has the molecular formula C9H7FO2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 5-fluoro-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-fluoro-4-methyl-3H-2-benzofuran-1-one
PubChem CID130120798
Molecular FormulaC9H7FO2
Molecular Weight166.15 g/mol
Exact Mass166.04
IUPAC Name5-fluoro-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(F)ccc2c1COC2=O
InChIInChI=1S/C9H7FO2/c1-5-7-4-12-9(11)6(7)2-3-8(5)10/h2-3H,4H2,1H3
InChIKeyZHGCXVKYJQQLHY-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-difluoro-3H-2-benzofuran-1-one
CID 66820048
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
CID 122620206
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-[(1R,2S)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409020
4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one
CID 175547789
4-methyl-5-[(2R)-6-methylmorpholin-2-yl]-3H-2-benzofuran-1-one
CID 137351137
4,6-difluoro-3H-2-benzofuran-1-one
CID 56647209
4-prop-1-en-2-yl-3H-2-benzofuran-1-one
CID 11105853

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-fluoro-4-methyl-3H-2-benzofuran-1-one (CID 130120798) is 5-fluoro-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-fluoro-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-fluoro-4-methyl-3H-2-benzofuran-1-one is Cc1c(F)ccc2c1COC2=O.
What is the InChIKey of 5-fluoro-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is ZHGCXVKYJQQLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO2/c1-5-7-4-12-9(11)6(7)2-3-8(5)10/h2-3H,4H2,1H3.
What are the key properties of 5-fluoro-4-methyl-3H-2-benzofuran-1-one?
5-fluoro-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 166.15 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 130120798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).