1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate

C14H12F6O3 — CID 134889506

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate
SMILESC=C[C@H](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/t10-/m1/s1
InChIKeyWDWRDTHGEVEKFA-SNVBAGLBSA-N
MW342.24 g/mol
LogP4.43
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate

1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate (PubChem CID 134889506) 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 [(2S)-1-phenylbut-3-en-2-yl] carbonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate
PubChem CID134889506
Molecular FormulaC14H12F6O3
Molecular Weight342.24 g/mol
Exact Mass342.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate
SMILESC=C[C@H](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/t10-/m1/s1
InChIKeyWDWRDTHGEVEKFA-SNVBAGLBSA-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 [(2S)-1-phenylbut-3-en-2-yl] carbonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate (CID 134889506) is 1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate is C=C[C@H](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 [(2S)-1-phenylbut-3-en-2-yl] carbonate?
The InChIKey is WDWRDTHGEVEKFA-SNVBAGLBSA-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/t10-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate?
1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-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 [(2S)-1-phenylbut-3-en-2-yl] carbonate is sourced from PubChem (CID 134889506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).