1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone

C10H13FO2 — CID 167054977

IUPAC1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC(OCCF)=CCC1
InChIInChI=1S/C10H13FO2/c1-8(12)9-3-2-4-10(7-9)13-6-5-11/h4,7H,2-3,5-6H2,1H3
InChIKeyCNNOPVVRYYFQAV-UHFFFAOYSA-N
MW184.21 g/mol
LogP2.17
Rot. Bonds4

About 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone

1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 167054977) has the molecular formula C10H13FO2 and a molecular weight of 184.21 g/mol. Its IUPAC name is 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone
PubChem CID167054977
Molecular FormulaC10H13FO2
Molecular Weight184.21 g/mol
Exact Mass184.09
IUPAC Name1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC(OCCF)=CCC1
InChIInChI=1S/C10H13FO2/c1-8(12)9-3-2-4-10(7-9)13-6-5-11/h4,7H,2-3,5-6H2,1H3
InChIKeyCNNOPVVRYYFQAV-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone (CID 167054977) is 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone is CC(=O)C1=CC(OCCF)=CCC1.
What is the InChIKey of 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is CNNOPVVRYYFQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2/c1-8(12)9-3-2-4-10(7-9)13-6-5-11/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone?
1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 184.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 167054977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).