1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol

C16H19F9O — CID 58776727

IUPAC1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
SMILESC=C(CC1(C)CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C16H19F9O/c1-8(14(17,18)19)5-12(2)6-9-3-10(11(12)4-9)7-13(26,15(20,21)22)16(23,24)25/h9-11,26H,1,3-7H2,2H3
InChIKeyKQKGOAGUZLCEFC-UHFFFAOYSA-N
MW398.31 g/mol
LogP5.79
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol (PubChem CID 58776727) has the molecular formula C16H19F9O and a molecular weight of 398.31 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
PubChem CID58776727
Molecular FormulaC16H19F9O
Molecular Weight398.31 g/mol
Exact Mass398.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol
SMILESC=C(CC1(C)CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C16H19F9O/c1-8(14(17,18)19)5-12(2)6-9-3-10(11(12)4-9)7-13(26,15(20,21)22)16(23,24)25/h9-11,26H,1,3-7H2,2H3
InChIKeyKQKGOAGUZLCEFC-UHFFFAOYSA-N
XLogP5.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol (CID 58776727) is 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol is C=C(CC1(C)CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol?
The InChIKey is KQKGOAGUZLCEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F9O/c1-8(14(17,18)19)5-12(2)6-9-3-10(11(12)4-9)7-13(26,15(20,21)22)16(23,24)25/h9-11,26H,1,3-7H2,2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol has a molecular weight of 398.31 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[6-methyl-6-[2-(trifluoromethyl)prop-2-enyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-ol is sourced from PubChem (CID 58776727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).