[(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate

C16H17F3O4 — CID 101123824

IUPAC[(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate
SMILESO=C(OC/C=C(/c1ccccc1)C1(O)CCC1)OCC(F)(F)F
InChIInChI=1S/C16H17F3O4/c17-16(18,19)11-23-14(20)22-10-7-13(15(21)8-4-9-15)12-5-2-1-3-6-12/h1-3,5-7,21H,4,8-11H2/b13-7-
InChIKeyWTFNLIUECCCGEK-QPEQYQDCSA-N
MW330.30 g/mol
LogP3.70
Rot. Bonds5

About [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate

[(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate (PubChem CID 101123824) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate.

Molecular Properties

Compound Name[(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate
PubChem CID101123824
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Name[(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate
SMILESO=C(OC/C=C(/c1ccccc1)C1(O)CCC1)OCC(F)(F)F
InChIInChI=1S/C16H17F3O4/c17-16(18,19)11-23-14(20)22-10-7-13(15(21)8-4-9-15)12-5-2-1-3-6-12/h1-3,5-7,21H,4,8-11H2/b13-7-
InChIKeyWTFNLIUECCCGEK-QPEQYQDCSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate?
The IUPAC name of [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate (CID 101123824) is [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate.
What is the SMILES notation for [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate?
The canonical SMILES for [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate is O=C(OC/C=C(/c1ccccc1)C1(O)CCC1)OCC(F)(F)F.
What is the InChIKey of [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate?
The InChIKey is WTFNLIUECCCGEK-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H17F3O4/c17-16(18,19)11-23-14(20)22-10-7-13(15(21)8-4-9-15)12-5-2-1-3-6-12/h1-3,5-7,21H,4,8-11H2/b13-7-.
What are the key properties of [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate?
[(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate has a molecular weight of 330.30 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1-hydroxycyclobutyl)-3-phenylprop-2-enyl] 2,2,2-trifluoroethyl carbonate is sourced from PubChem (CID 101123824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).