7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one

C11H10F2O2 — CID 115824305

IUPAC7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one
SMILESCc1c(F)cc(F)c2c1C(=O)COCC2
InChIInChI=1S/C11H10F2O2/c1-6-8(12)4-9(13)7-2-3-15-5-10(14)11(6)7/h4H,2-3,5H2,1H3
InChIKeyUVDINUVJZFORRV-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.03
Rot. Bonds

About 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one

7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one (PubChem CID 115824305) has the molecular formula C11H10F2O2 and a molecular weight of 212.19 g/mol. Its IUPAC name is 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one.

Molecular Properties

Compound Name7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one
PubChem CID115824305
Molecular FormulaC11H10F2O2
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Name7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one
SMILESCc1c(F)cc(F)c2c1C(=O)COCC2
InChIInChI=1S/C11H10F2O2/c1-6-8(12)4-9(13)7-2-3-15-5-10(14)11(6)7/h4H,2-3,5H2,1H3
InChIKeyUVDINUVJZFORRV-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 81050835
6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
CID 62729703
4,12-dioxa-9-azatricyclo[8.4.0.02,7]tetradeca-1(10),2(7)-diene-8,14-dione
CID 156504665
8-amino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
CID 155895211
9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one
CID 55109182
6,8-difluoro-3,4-dihydro-1H-isochromene
CID 67072865
7-fluoro-1,2-dihydro-3-benzoxepin-5-one
CID 62730607
6,8,9-trifluoro-1,3,4,5-tetrahydropyrano[4,3-b]indole
CID 65335500
2-(2,4,6-trimethylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696454
4,7-difluoro-6-hydroxy-2,3-dihydroinden-1-one
CID 55274579
2,5-difluoro-3-propan-2-ylbicyclo[4.2.0]octa-1,3,5-triene
CID 170005770
1-methyl-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxylic acid
CID 105462628

Frequently Asked Questions

What is the IUPAC name of 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one?
The IUPAC name of 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one (CID 115824305) is 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one.
What is the SMILES notation for 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one?
The canonical SMILES for 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one is Cc1c(F)cc(F)c2c1C(=O)COCC2.
What is the InChIKey of 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one?
The InChIKey is UVDINUVJZFORRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2/c1-6-8(12)4-9(13)7-2-3-15-5-10(14)11(6)7/h4H,2-3,5H2,1H3.
What are the key properties of 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one?
7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one has a molecular weight of 212.19 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-difluoro-6-methyl-1,2-dihydro-3-benzoxepin-5-one is sourced from PubChem (CID 115824305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).