ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane

C16H23F3O — CID 144591558

IUPACethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane
SMILESCC.CCC1CCCC(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H17F3O.C2H6/c1-2-12-4-3-5-13(18-12)10-6-8-11(9-7-10)14(15,16)17;1-2/h6-9,12-13H,2-5H2,1H3;1-2H3
InChIKeyMJPHWBDSAQYFLN-UHFFFAOYSA-N
MW288.35 g/mol
LogP5.75
Rot. Bonds2

About ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane

ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane (PubChem CID 144591558) has the molecular formula C16H23F3O and a molecular weight of 288.35 g/mol. Its IUPAC name is ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane.

Molecular Properties

Compound Nameethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane
PubChem CID144591558
Molecular FormulaC16H23F3O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Nameethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane
SMILESCC.CCC1CCCC(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H17F3O.C2H6/c1-2-12-4-3-5-13(18-12)10-6-8-11(9-7-10)14(15,16)17;1-2/h6-9,12-13H,2-5H2,1H3;1-2H3
InChIKeyMJPHWBDSAQYFLN-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane?
The IUPAC name of ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane (CID 144591558) is ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane.
What is the SMILES notation for ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane?
The canonical SMILES for ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane is CC.CCC1CCCC(c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane?
The InChIKey is MJPHWBDSAQYFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O.C2H6/c1-2-12-4-3-5-13(18-12)10-6-8-11(9-7-10)14(15,16)17;1-2/h6-9,12-13H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane?
ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane has a molecular weight of 288.35 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-6-[4-(trifluoromethyl)phenyl]oxane is sourced from PubChem (CID 144591558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).