1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone

C9H10F2O2 — CID 70154226

IUPAC1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CCC(F)(C(C)=O)C=C1F
InChIInChI=1S/C9H10F2O2/c1-6(12)9(11)4-3-8(13-2)7(10)5-9/h3,5H,4H2,1-2H3
InChIKeyHGFFMUDOMJPHOC-UHFFFAOYSA-N
MW188.17 g/mol
LogP2.07
Rot. Bonds2

About 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone

1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 70154226) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID70154226
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CCC(F)(C(C)=O)C=C1F
InChIInChI=1S/C9H10F2O2/c1-6(12)9(11)4-3-8(13-2)7(10)5-9/h3,5H,4H2,1-2H3
InChIKeyHGFFMUDOMJPHOC-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone (CID 70154226) is 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone is COC1=CCC(F)(C(C)=O)C=C1F.
What is the InChIKey of 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is HGFFMUDOMJPHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2/c1-6(12)9(11)4-3-8(13-2)7(10)5-9/h3,5H,4H2,1-2H3.
What are the key properties of 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone?
1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 188.17 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 70154226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).