ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate

C9H9F3O2 — CID 150711103

IUPACethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)=CC(F)(F)C1
InChIInChI=1S/C9H9F3O2/c1-2-14-8(13)6-3-7(10)5-9(11,12)4-6/h3,5H,2,4H2,1H3
InChIKeyJNXADNMMEOQISQ-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.37
Rot. Bonds2

About ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate

ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 150711103) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate
PubChem CID150711103
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Nameethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)=CC(F)(F)C1
InChIInChI=1S/C9H9F3O2/c1-2-14-8(13)6-3-7(10)5-9(11,12)4-6/h3,5H,2,4H2,1H3
InChIKeyJNXADNMMEOQISQ-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate
CID 135008467
ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate
CID 135053778
Alpha,alpha-acariolide
CID 71370840
4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
CID 11209080
diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate
CID 11346510
diethyl (4E)-2-methylidene-4-(2,2,2-trifluoroethylidene)pentanedioate
CID 101501476
Ethyl 2-methyl-6,6,7,7,8,8,9,9-octafluoro-2,4-nonadienoate
CID 129801462
ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate
CID 135008908
Methyl cyclohexa-1,3-diene-1-carboxylate
CID 12616847
ethyl (2E)-2-ethylidenepentanoate
CID 15142833
Propylpyranone
CID 19860913

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate (CID 150711103) is ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC(F)=CC(F)(F)C1.
What is the InChIKey of ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JNXADNMMEOQISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-2-14-8(13)6-3-7(10)5-9(11,12)4-6/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate?
ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 206.16 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 150711103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).