1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate

C19H16F6O7 — CID 89062239

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate
SMILESCC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C19H16F6O7/c1-7-10-11(28-13(7)26)12-15(29-10)32-17(2,31-12)9-5-3-8(4-6-9)14(27)30-16(18(20,21)22)19(23,24)25/h3-7,10-12,15-16H,1-2H3
InChIKeyHVVROXIJVLIOQJ-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.21
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate (PubChem CID 89062239) has the molecular formula C19H16F6O7 and a molecular weight of 470.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate
PubChem CID89062239
Molecular FormulaC19H16F6O7
Molecular Weight470.32 g/mol
Exact Mass470.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate
SMILESCC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C19H16F6O7/c1-7-10-11(28-13(7)26)12-15(29-10)32-17(2,31-12)9-5-3-8(4-6-9)14(27)30-16(18(20,21)22)19(23,24)25/h3-7,10-12,15-16H,1-2H3
InChIKeyHVVROXIJVLIOQJ-UHFFFAOYSA-N
XLogP3.21
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate (CID 89062239) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate is CC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate?
The InChIKey is HVVROXIJVLIOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O7/c1-7-10-11(28-13(7)26)12-15(29-10)32-17(2,31-12)9-5-3-8(4-6-9)14(27)30-16(18(20,21)22)19(23,24)25/h3-7,10-12,15-16H,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate has a molecular weight of 470.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)benzoate is sourced from PubChem (CID 89062239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).