(6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol

C16H20F6O — CID 23591039

IUPAC(6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
SMILESOC(C/C=C/C1CC2(CCCC2)C1)(CC(F)=C(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O/c17-12(13(18)19)10-15(23,16(20,21)22)7-3-4-11-8-14(9-11)5-1-2-6-14/h3-4,11,23H,1-2,5-10H2/b4-3+
InChIKeyFCRJSODGWBYIMS-ONEGZZNKSA-N
MW342.32 g/mol
LogP5.66
Rot. Bonds5

About (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol

(6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol (PubChem CID 23591039) has the molecular formula C16H20F6O and a molecular weight of 342.32 g/mol. Its IUPAC name is (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name(6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
PubChem CID23591039
Molecular FormulaC16H20F6O
Molecular Weight342.32 g/mol
Exact Mass342.14
IUPAC Name(6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
SMILESOC(C/C=C/C1CC2(CCCC2)C1)(CC(F)=C(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O/c17-12(13(18)19)10-15(23,16(20,21)22)7-3-4-11-8-14(9-11)5-1-2-6-14/h3-4,11,23H,1-2,5-10H2/b4-3+
InChIKeyFCRJSODGWBYIMS-ONEGZZNKSA-N
XLogP5.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,4,4,5,6,6-octafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol
CID 23591019
1,1,1,5,5,6,7,7-octafluoro-4-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591023
1,1,1,5,6,6-hexafluoro-3-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hex-5-en-2-ol
CID 23591027
1,1,1,6,7,7-hexafluoro-4-[(E)-3-spiro[3.4]octan-2-ylprop-2-enyl]-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591031
(6E)-1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
CID 23591035
1,1,1,5,6,6-Hexafluoro-3-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hex-5-en-2-ol
CID 74067346
1,1,1,6,7,7-Hexafluoro-4-(3-spiro[3.4]octan-2-ylprop-2-enyl)-2-(trifluoromethyl)hept-6-en-2-ol
CID 74067348
1,1,2,3,3-Pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
CID 74067350
1,1,2-Trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
CID 74067352

Frequently Asked Questions

What is the IUPAC name of (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The IUPAC name of (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol (CID 23591039) is (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol.
What is the SMILES notation for (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The canonical SMILES for (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol is OC(C/C=C/C1CC2(CCCC2)C1)(CC(F)=C(F)F)C(F)(F)F.
What is the InChIKey of (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The InChIKey is FCRJSODGWBYIMS-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H20F6O/c17-12(13(18)19)10-15(23,16(20,21)22)7-3-4-11-8-14(9-11)5-1-2-6-14/h3-4,11,23H,1-2,5-10H2/b4-3+.
What are the key properties of (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
(6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol has a molecular weight of 342.32 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 23591039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).