(2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one

C14H9F5O2 — CID 71745276

IUPAC(2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one
SMILESO=C1C=CC(F)(F)[C@H](/C=C/c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H9F5O2/c15-13(16)8-7-12(20)21-11(13)6-3-9-1-4-10(5-2-9)14(17,18)19/h1-8,11H/b6-3+/t11-/m0/s1
InChIKeyZCIFNWRGFVYAQK-GQOHGMTASA-N
MW304.21 g/mol
LogP3.84
Rot. Bonds2

About (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one

(2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one (PubChem CID 71745276) has the molecular formula C14H9F5O2 and a molecular weight of 304.21 g/mol. Its IUPAC name is (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one.

Molecular Properties

Compound Name(2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one
PubChem CID71745276
Molecular FormulaC14H9F5O2
Molecular Weight304.21 g/mol
Exact Mass304.05
IUPAC Name(2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one
SMILESO=C1C=CC(F)(F)[C@H](/C=C/c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H9F5O2/c15-13(16)8-7-12(20)21-11(13)6-3-9-1-4-10(5-2-9)14(17,18)19/h1-8,11H/b6-3+/t11-/m0/s1
InChIKeyZCIFNWRGFVYAQK-GQOHGMTASA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one?
The IUPAC name of (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one (CID 71745276) is (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one.
What is the SMILES notation for (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one?
The canonical SMILES for (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one is O=C1C=CC(F)(F)[C@H](/C=C/c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one?
The InChIKey is ZCIFNWRGFVYAQK-GQOHGMTASA-N. The full InChI is InChI=1S/C14H9F5O2/c15-13(16)8-7-12(20)21-11(13)6-3-9-1-4-10(5-2-9)14(17,18)19/h1-8,11H/b6-3+/t11-/m0/s1.
What are the key properties of (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one?
(2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one has a molecular weight of 304.21 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-difluoro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyran-6-one is sourced from PubChem (CID 71745276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).