1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate

C11H8F6O3 — CID 102449260

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F6O3/c1-19-7-4-2-6(3-5-7)8(18)20-9(10(12,13)14)11(15,16)17/h2-5,9H,1H3
InChIKeyKSVIXPMZCHRKIS-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.35
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate (PubChem CID 102449260) has the molecular formula C11H8F6O3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate
PubChem CID102449260
Molecular FormulaC11H8F6O3
Molecular Weight302.17 g/mol
Exact Mass302.04
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F6O3/c1-19-7-4-2-6(3-5-7)8(18)20-9(10(12,13)14)11(15,16)17/h2-5,9H,1H3
InChIKeyKSVIXPMZCHRKIS-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate (CID 102449260) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate is COc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate?
The InChIKey is KSVIXPMZCHRKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O3/c1-19-7-4-2-6(3-5-7)8(18)20-9(10(12,13)14)11(15,16)17/h2-5,9H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate has a molecular weight of 302.17 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxybenzoate is sourced from PubChem (CID 102449260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).