1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate

C12H10F6O2 — CID 30979342

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O2/c13-11(14,15)10(12(16,17)18)20-9(19)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyHBWNOCIGYPTDGA-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.66
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate (PubChem CID 30979342) has the molecular formula C12H10F6O2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate
PubChem CID30979342
Molecular FormulaC12H10F6O2
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O2/c13-11(14,15)10(12(16,17)18)20-9(19)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyHBWNOCIGYPTDGA-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate (CID 30979342) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate is O=C(CCc1ccccc1)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate?
The InChIKey is HBWNOCIGYPTDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O2/c13-11(14,15)10(12(16,17)18)20-9(19)7-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate has a molecular weight of 300.20 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-phenylpropanoate is sourced from PubChem (CID 30979342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).