2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane

C6H5F7O — CID 22600978

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane
SMILESCC1OC1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O/c1-2-3(14-2)4(7,8)5(9,10)6(11,12)13/h2-3H,1H3
InChIKeyDHFCKSPEOZYUGW-UHFFFAOYSA-N
MW226.09 g/mol
LogP2.61
Rot. Bonds2

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane

2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane (PubChem CID 22600978) has the molecular formula C6H5F7O and a molecular weight of 226.09 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane
PubChem CID22600978
Molecular FormulaC6H5F7O
Molecular Weight226.09 g/mol
Exact Mass226.02
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane
SMILESCC1OC1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O/c1-2-3(14-2)4(7,8)5(9,10)6(11,12)13/h2-3H,1H3
InChIKeyDHFCKSPEOZYUGW-UHFFFAOYSA-N
XLogP2.61
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane (CID 22600978) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane is CC1OC1C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane?
The InChIKey is DHFCKSPEOZYUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7O/c1-2-3(14-2)4(7,8)5(9,10)6(11,12)13/h2-3H,1H3.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane has a molecular weight of 226.09 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyloxirane is sourced from PubChem (CID 22600978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).