1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate

C15H14F6O3 — CID 101251056

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate
SMILESC=CC(CCc1ccccc1)OC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F6O3/c1-2-11(9-8-10-6-4-3-5-7-10)23-13(22)24-12(14(16,17)18)15(19,20)21/h2-7,11-12H,1,8-9H2
InChIKeyCMHSBGCBLFWROB-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.82
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate (PubChem CID 101251056) has the molecular formula C15H14F6O3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate
PubChem CID101251056
Molecular FormulaC15H14F6O3
Molecular Weight356.26 g/mol
Exact Mass356.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate
SMILESC=CC(CCc1ccccc1)OC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F6O3/c1-2-11(9-8-10-6-4-3-5-7-10)23-13(22)24-12(14(16,17)18)15(19,20)21/h2-7,11-12H,1,8-9H2
InChIKeyCMHSBGCBLFWROB-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate (CID 101251056) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate is C=CC(CCc1ccccc1)OC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate?
The InChIKey is CMHSBGCBLFWROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O3/c1-2-11(9-8-10-6-4-3-5-7-10)23-13(22)24-12(14(16,17)18)15(19,20)21/h2-7,11-12H,1,8-9H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate has a molecular weight of 356.26 g/mol, XLogP of 4.82, 6 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 5-phenylpent-1-en-3-yl carbonate is sourced from PubChem (CID 101251056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).