1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione

C12H10F4O2 — CID 177403647

IUPAC1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESC/C=C\C1C(C)C2(F)C(=O)C(=O)C1(F)C(F)=C2F
InChIInChI=1S/C12H10F4O2/c1-3-4-6-5(2)11(15)7(13)8(14)12(6,16)10(18)9(11)17/h3-6H,1-2H3/b4-3-
InChIKeyXAWDVTMGGVVWSS-ARJAWSKDSA-N
MW262.20 g/mol
LogP2.55
Rot. Bonds1

About 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione

1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione (PubChem CID 177403647) has the molecular formula C12H10F4O2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione.

Molecular Properties

Compound Name1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione
PubChem CID177403647
Molecular FormulaC12H10F4O2
Molecular Weight262.20 g/mol
Exact Mass262.06
IUPAC Name1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESC/C=C\C1C(C)C2(F)C(=O)C(=O)C1(F)C(F)=C2F
InChIInChI=1S/C12H10F4O2/c1-3-4-6-5(2)11(15)7(13)8(14)12(6,16)10(18)9(11)17/h3-6H,1-2H3/b4-3-
InChIKeyXAWDVTMGGVVWSS-ARJAWSKDSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4S,5R,7S,8R)-1,5-dichloro-4,8-bis[(E)-prop-1-enyl]tricyclo[5.1.0.03,5]octane-2,6-dione
CID 98551304
3-(2,2,3,3-tetrafluoro-4-methylcyclobutyl)prop-2-enoyl chloride
CID 88835361
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 23730914
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 15515195
cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11738994
1,2,3,3,4,4-hexafluoro-5-methylcyclopentene
CID 87084189
[fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 69052219
propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 68745562
tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
3-[(E)-prop-1-enyl]pyrrolidine-2,5-dione
CID 21217415
cis-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 150978175
[2,3,6-trifluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 146551864

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione?
The IUPAC name of 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione (CID 177403647) is 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione.
What is the SMILES notation for 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione?
The canonical SMILES for 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione is C/C=C\C1C(C)C2(F)C(=O)C(=O)C1(F)C(F)=C2F.
What is the InChIKey of 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione?
The InChIKey is XAWDVTMGGVVWSS-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H10F4O2/c1-3-4-6-5(2)11(15)7(13)8(14)12(6,16)10(18)9(11)17/h3-6H,1-2H3/b4-3-.
What are the key properties of 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione?
1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione has a molecular weight of 262.20 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrafluoro-7-methyl-8-[(Z)-prop-1-enyl]bicyclo[2.2.2]oct-5-ene-2,3-dione is sourced from PubChem (CID 177403647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).