(4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane

C9H16F2O — CID 58241357

IUPAC(4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane
SMILESCC1C(F)OC(CF)[C@H](C)[C@@H]1C
InChIInChI=1S/C9H16F2O/c1-5-6(2)8(4-10)12-9(11)7(5)3/h5-9H,4H2,1-3H3/t5-,6+,7?,8?,9?/m0/s1
InChIKeyMVHFUOUNPXEPPL-YPKBUBAISA-N
MW178.22 g/mol
LogP2.56
Rot. Bonds1

About (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane

(4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane (PubChem CID 58241357) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane
PubChem CID58241357
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name(4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane
SMILESCC1C(F)OC(CF)[C@H](C)[C@@H]1C
InChIInChI=1S/C9H16F2O/c1-5-6(2)8(4-10)12-9(11)7(5)3/h5-9H,4H2,1-3H3/t5-,6+,7?,8?,9?/m0/s1
InChIKeyMVHFUOUNPXEPPL-YPKBUBAISA-N
XLogP2.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane?
The IUPAC name of (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane (CID 58241357) is (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane.
What is the SMILES notation for (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane?
The canonical SMILES for (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane is CC1C(F)OC(CF)[C@H](C)[C@@H]1C.
What is the InChIKey of (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane?
The InChIKey is MVHFUOUNPXEPPL-YPKBUBAISA-N. The full InChI is InChI=1S/C9H16F2O/c1-5-6(2)8(4-10)12-9(11)7(5)3/h5-9H,4H2,1-3H3/t5-,6+,7?,8?,9?/m0/s1.
What are the key properties of (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane?
(4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane has a molecular weight of 178.22 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-fluoro-6-(fluoromethyl)-3,4,5-trimethyloxane is sourced from PubChem (CID 58241357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).