ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane

C9H17F3O — CID 176691006

IUPACethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane
SMILESCC.C[C@H]1CC[C@@H](C(F)(F)F)OC1
InChIInChI=1S/C7H11F3O.C2H6/c1-5-2-3-6(11-4-5)7(8,9)10;1-2/h5-6H,2-4H2,1H3;1-2H3/t5-,6-;/m0./s1
InChIKeyKSFPZTHNDBJRII-GEMLJDPKSA-N
MW198.23 g/mol
LogP3.39
Rot. Bonds

About ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane

ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane (PubChem CID 176691006) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane.

Molecular Properties

Compound Nameethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane
PubChem CID176691006
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Nameethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane
SMILESCC.C[C@H]1CC[C@@H](C(F)(F)F)OC1
InChIInChI=1S/C7H11F3O.C2H6/c1-5-2-3-6(11-4-5)7(8,9)10;1-2/h5-6H,2-4H2,1H3;1-2H3/t5-,6-;/m0./s1
InChIKeyKSFPZTHNDBJRII-GEMLJDPKSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane?
The IUPAC name of ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane (CID 176691006) is ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane.
What is the SMILES notation for ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane?
The canonical SMILES for ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane is CC.C[C@H]1CC[C@@H](C(F)(F)F)OC1.
What is the InChIKey of ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane?
The InChIKey is KSFPZTHNDBJRII-GEMLJDPKSA-N. The full InChI is InChI=1S/C7H11F3O.C2H6/c1-5-2-3-6(11-4-5)7(8,9)10;1-2/h5-6H,2-4H2,1H3;1-2H3/t5-,6-;/m0./s1.
What are the key properties of ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane?
ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane has a molecular weight of 198.23 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,5S)-5-methyl-2-(trifluoromethyl)oxane is sourced from PubChem (CID 176691006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).