1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol

C16H18F8O — CID 74067350

IUPAC1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
SMILESOC(CC=CC1CC2(CCCC2)C1)(C(F)(F)F)C(F)(F)C(F)=C(F)F
InChIInChI=1S/C16H18F8O/c17-11(12(18)19)15(20,21)14(25,16(22,23)24)7-3-4-10-8-13(9-10)5-1-2-6-13/h3-4,10,25H,1-2,5-9H2
InChIKeyNYFGOTWFCWVOJX-UHFFFAOYSA-N
MW378.30 g/mol
LogP5.91
Rot. Bonds5

About 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol

1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol (PubChem CID 74067350) has the molecular formula C16H18F8O and a molecular weight of 378.30 g/mol. Its IUPAC name is 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
PubChem CID74067350
Molecular FormulaC16H18F8O
Molecular Weight378.30 g/mol
Exact Mass378.12
IUPAC Name1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
SMILESOC(CC=CC1CC2(CCCC2)C1)(C(F)(F)F)C(F)(F)C(F)=C(F)F
InChIInChI=1S/C16H18F8O/c17-11(12(18)19)15(20,21)14(25,16(22,23)24)7-3-4-10-8-13(9-10)5-1-2-6-13/h3-4,10,25H,1-2,5-9H2
InChIKeyNYFGOTWFCWVOJX-UHFFFAOYSA-N
XLogP5.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.30
LogP ≤ 55.91
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
(6E)-1,1,2-trifluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol
CID 23591039
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-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 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The IUPAC name of 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol (CID 74067350) is 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol.
What is the SMILES notation for 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The canonical SMILES for 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol is OC(CC=CC1CC2(CCCC2)C1)(C(F)(F)F)C(F)(F)C(F)=C(F)F.
What is the InChIKey of 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The InChIKey is NYFGOTWFCWVOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F8O/c17-11(12(18)19)15(20,21)14(25,16(22,23)24)7-3-4-10-8-13(9-10)5-1-2-6-13/h3-4,10,25H,1-2,5-9H2.
What are the key properties of 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol has a molecular weight of 378.30 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3-pentafluoro-7-spiro[3.4]octan-2-yl-4-(trifluoromethyl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 74067350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).