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

C10H12F2O2 — CID 70905304

IUPAC1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC(OC)=C(F)C1F
InChIInChI=1S/C10H12F2O2/c1-3-7(13)6-4-5-8(14-2)10(12)9(6)11/h4-6,9H,3H2,1-2H3
InChIKeyYZZJCZUPCKYLFK-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.32
Rot. Bonds3

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

1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 70905304) has the molecular formula C10H12F2O2 and a molecular weight of 202.20 g/mol. Its IUPAC name is 1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID70905304
Molecular FormulaC10H12F2O2
Molecular Weight202.20 g/mol
Exact Mass202.08
IUPAC Name1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC(OC)=C(F)C1F
InChIInChI=1S/C10H12F2O2/c1-3-7(13)6-4-5-8(14-2)10(12)9(6)11/h4-6,9H,3H2,1-2H3
InChIKeyYZZJCZUPCKYLFK-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one (CID 70905304) is 1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one is CCC(=O)C1C=CC(OC)=C(F)C1F.
What is the InChIKey of 1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is YZZJCZUPCKYLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O2/c1-3-7(13)6-4-5-8(14-2)10(12)9(6)11/h4-6,9H,3H2,1-2H3.
What are the key properties of 1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one?
1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 202.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 70905304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).