1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one

C9H10F2O2 — CID 67689841

IUPAC1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC=C(F)C1(O)F
InChIInChI=1S/C9H10F2O2/c1-2-7(12)6-4-3-5-8(10)9(6,11)13/h3-6,13H,2H2,1H3
InChIKeyHXZJDANEXLKFSH-UHFFFAOYSA-N
MW188.17 g/mol
LogP1.66
Rot. Bonds2

About 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one

1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 67689841) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID67689841
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC=C(F)C1(O)F
InChIInChI=1S/C9H10F2O2/c1-2-7(12)6-4-3-5-8(10)9(6,11)13/h3-6,13H,2H2,1H3
InChIKeyHXZJDANEXLKFSH-UHFFFAOYSA-N
XLogP1.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one (CID 67689841) is 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one is CCC(=O)C1C=CC=C(F)C1(O)F.
What is the InChIKey of 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is HXZJDANEXLKFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2/c1-2-7(12)6-4-3-5-8(10)9(6,11)13/h3-6,13H,2H2,1H3.
What are the key properties of 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one?
1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 188.17 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-6-hydroxycyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 67689841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).