ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate

C11H13FO2 — CID 67783464

IUPACethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate
SMILESCCOC(=O)CC1C=CC(=CF)C=C1
InChIInChI=1S/C11H13FO2/c1-2-14-11(13)7-9-3-5-10(8-12)6-4-9/h3-6,8-9H,2,7H2,1H3/b10-8-
InChIKeyJAIQGIPJSUZNED-NTMALXAHSA-N
MW196.22 g/mol
LogP2.54
Rot. Bonds3

About ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate

ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate (PubChem CID 67783464) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate
PubChem CID67783464
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Nameethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate
SMILESCCOC(=O)CC1C=CC(=CF)C=C1
InChIInChI=1S/C11H13FO2/c1-2-14-11(13)7-9-3-5-10(8-12)6-4-9/h3-6,8-9H,2,7H2,1H3/b10-8-
InChIKeyJAIQGIPJSUZNED-NTMALXAHSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2,4-cyclohexadiene-1-carboxylate
CID 556312
Hepta-4,6-dienoic acid, ethyl ester
CID 5367597
Ethyl 2-fluoro-3-methylpent-4-enoate
CID 86259333
ethyl (E,3R)-3-(trifluoromethyl)hex-4-enoate
CID 134854658
3-Cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate
CID 162826830
(Z)-4-Octen-1-yl 3-methylbutanoate
CID 5352818
methyl (4E)-5-methylhepta-4,6-dienoate
CID 11116268
ethyl (4E,6RS)-6-methyl-4-octenoate
CID 121217842
Ethyl (4z)-6-methyloct-4-enoate
CID 129770215
Ethyl (e)-7-methyl-4-octenoate
CID 170458370
Methyl 2,4-cyclopentadien-1-ylacetate
CID 12663824
ethyl (E)-3-methylhex-4-enoate
CID 12759316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate (CID 67783464) is ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate is CCOC(=O)CC1C=CC(=CF)C=C1.
What is the InChIKey of ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate?
The InChIKey is JAIQGIPJSUZNED-NTMALXAHSA-N. The full InChI is InChI=1S/C11H13FO2/c1-2-14-11(13)7-9-3-5-10(8-12)6-4-9/h3-6,8-9H,2,7H2,1H3/b10-8-.
What are the key properties of ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate?
ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate has a molecular weight of 196.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate is sourced from PubChem (CID 67783464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).