2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane

C14H27F3O — CID 123821244

IUPAC2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane
SMILESCC(C)(C)CC(C)(COCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H27F3O/c1-11(2,3)8-13(7,12(4,5)6)9-18-10-14(15,16)17/h8-10H2,1-7H3
InChIKeyCHKCFZPSGUSOBB-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.05
Rot. Bonds4

About 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane

2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane (PubChem CID 123821244) has the molecular formula C14H27F3O and a molecular weight of 268.36 g/mol. Its IUPAC name is 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane.

Molecular Properties

Compound Name2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane
PubChem CID123821244
Molecular FormulaC14H27F3O
Molecular Weight268.36 g/mol
Exact Mass268.20
IUPAC Name2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane
SMILESCC(C)(C)CC(C)(COCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H27F3O/c1-11(2,3)8-13(7,12(4,5)6)9-18-10-14(15,16)17/h8-10H2,1-7H3
InChIKeyCHKCFZPSGUSOBB-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane?
The IUPAC name of 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane (CID 123821244) is 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane.
What is the SMILES notation for 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane?
The canonical SMILES for 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane is CC(C)(C)CC(C)(COCC(F)(F)F)C(C)(C)C.
What is the InChIKey of 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane?
The InChIKey is CHKCFZPSGUSOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3O/c1-11(2,3)8-13(7,12(4,5)6)9-18-10-14(15,16)17/h8-10H2,1-7H3.
What are the key properties of 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane?
2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane has a molecular weight of 268.36 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,5,5-pentamethyl-3-(2,2,2-trifluoroethoxymethyl)hexane is sourced from PubChem (CID 123821244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).