6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid

C12H12F4O3 — CID 118307090

IUPAC6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CCC(OC1(F)C=CC=CC1C(=O)O)C(F)(F)F
InChIInChI=1S/C12H12F4O3/c1-2-5-9(12(14,15)16)19-11(13)7-4-3-6-8(11)10(17)18/h2-4,6-9H,1,5H2,(H,17,18)
InChIKeyOILBUQKRSRRLEQ-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.00
Rot. Bonds5

About 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid

6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 118307090) has the molecular formula C12H12F4O3 and a molecular weight of 280.22 g/mol. Its IUPAC name is 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID118307090
Molecular FormulaC12H12F4O3
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Name6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CCC(OC1(F)C=CC=CC1C(=O)O)C(F)(F)F
InChIInChI=1S/C12H12F4O3/c1-2-5-9(12(14,15)16)19-11(13)7-4-3-6-8(11)10(17)18/h2-4,6-9H,1,5H2,(H,17,18)
InChIKeyOILBUQKRSRRLEQ-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

6-Fluoro-6-methoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 17977267
Ethyl 1,2,3-trifluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 19434906
Ethyl 1,3-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 22079696
6-Fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 90424136
6-(Cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 118111066
2,6-Difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid
CID 121304289
3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid
CID 126494326
3,4,6-Trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 139759312
6-(1-Ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
CID 140980247
(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141100596
Methyl 4,6-difluoro-6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 141501686
(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 142836912

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 118307090) is 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid is C=CCC(OC1(F)C=CC=CC1C(=O)O)C(F)(F)F.
What is the InChIKey of 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OILBUQKRSRRLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O3/c1-2-5-9(12(14,15)16)19-11(13)7-4-3-6-8(11)10(17)18/h2-4,6-9H,1,5H2,(H,17,18).
What are the key properties of 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 280.22 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-(1,1,1-trifluoropent-4-en-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 118307090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).