3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C13H10F6O2 — CID 6614432

IUPAC3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESO=C(OCC=Cc1ccccc1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6O2/c14-12(15,16)10(13(17,18)19)11(20)21-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
InChIKeyCKSFRXYMRRNPQX-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.98
Rot. Bonds4

About 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 6614432) has the molecular formula C13H10F6O2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID6614432
Molecular FormulaC13H10F6O2
Molecular Weight312.21 g/mol
Exact Mass312.06
IUPAC Name3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESO=C(OCC=Cc1ccccc1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6O2/c14-12(15,16)10(13(17,18)19)11(20)21-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
InChIKeyCKSFRXYMRRNPQX-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
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CID 91732417
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
3-phenylprop-2-enyl 2,2,2-trichloroacetate
CID 73178101
[(E)-3-phenylprop-2-enyl] 2-(trifluoromethyl)benzoate
CID 5374335
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
CID 11086061
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861
[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate
CID 10537359

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 6614432) is 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is O=C(OCC=Cc1ccccc1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is CKSFRXYMRRNPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O2/c14-12(15,16)10(13(17,18)19)11(20)21-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2.
What are the key properties of 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 312.21 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 6614432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).