1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate

C14H12F6O3 — CID 101251053

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate
SMILESC=CC(Cc1ccccc1)OC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F6O3/c1-2-10(8-9-6-4-3-5-7-9)22-12(21)23-11(13(15,16)17)14(18,19)20/h2-7,10-11H,1,8H2
InChIKeyWDWRDTHGEVEKFA-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.43
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate (PubChem CID 101251053) has the molecular formula C14H12F6O3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate
PubChem CID101251053
Molecular FormulaC14H12F6O3
Molecular Weight342.24 g/mol
Exact Mass342.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate
SMILESC=CC(Cc1ccccc1)OC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F6O3/c1-2-10(8-9-6-4-3-5-7-9)22-12(21)23-11(13(15,16)17)14(18,19)20/h2-7,10-11H,1,8H2
InChIKeyWDWRDTHGEVEKFA-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.43
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 1-phenylbut-3-en-2-yl carbonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate (CID 101251053) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate is C=CC(Cc1ccccc1)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 1-phenylbut-3-en-2-yl carbonate?
The InChIKey is WDWRDTHGEVEKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6O3/c1-2-10(8-9-6-4-3-5-7-9)22-12(21)23-11(13(15,16)17)14(18,19)20/h2-7,10-11H,1,8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate has a molecular weight of 342.24 g/mol, XLogP of 4.43, 5 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 1-phenylbut-3-en-2-yl carbonate is sourced from PubChem (CID 101251053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).