6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran

C12H18F2O — CID 71070305

IUPAC6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
SMILESCC1COC(CF)=C(/C=C(/F)C(C)C)C1
InChIInChI=1S/C12H18F2O/c1-8(2)11(14)5-10-4-9(3)7-15-12(10)6-13/h5,8-9H,4,6-7H2,1-3H3/b11-5+
InChIKeyLZYUNBIIBDGWPR-VZUCSPMQSA-N
MW216.27 g/mol
LogP3.78
Rot. Bonds3

About 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran

6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran (PubChem CID 71070305) has the molecular formula C12H18F2O and a molecular weight of 216.27 g/mol. Its IUPAC name is 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
PubChem CID71070305
Molecular FormulaC12H18F2O
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Name6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
SMILESCC1COC(CF)=C(/C=C(/F)C(C)C)C1
InChIInChI=1S/C12H18F2O/c1-8(2)11(14)5-10-4-9(3)7-15-12(10)6-13/h5,8-9H,4,6-7H2,1-3H3/b11-5+
InChIKeyLZYUNBIIBDGWPR-VZUCSPMQSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran?
The IUPAC name of 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran (CID 71070305) is 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran is CC1COC(CF)=C(/C=C(/F)C(C)C)C1.
What is the InChIKey of 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran?
The InChIKey is LZYUNBIIBDGWPR-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H18F2O/c1-8(2)11(14)5-10-4-9(3)7-15-12(10)6-13/h5,8-9H,4,6-7H2,1-3H3/b11-5+.
What are the key properties of 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran?
6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran has a molecular weight of 216.27 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 71070305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).