[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate

C14H25F3O3 — CID 123273899

IUPAC[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate
SMILESCC(=O)OC(C)(CCCOCCCC(F)(F)F)C(C)C
InChIInChI=1S/C14H25F3O3/c1-11(2)13(4,20-12(3)18)7-5-9-19-10-6-8-14(15,16)17/h11H,5-10H2,1-4H3
InChIKeyPSMSANWAAGOYGB-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.10
Rot. Bonds9

About [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate

[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate (PubChem CID 123273899) has the molecular formula C14H25F3O3 and a molecular weight of 298.35 g/mol. Its IUPAC name is [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate.

Molecular Properties

Compound Name[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate
PubChem CID123273899
Molecular FormulaC14H25F3O3
Molecular Weight298.35 g/mol
Exact Mass298.18
IUPAC Name[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate
SMILESCC(=O)OC(C)(CCCOCCCC(F)(F)F)C(C)C
InChIInChI=1S/C14H25F3O3/c1-11(2)13(4,20-12(3)18)7-5-9-19-10-6-8-14(15,16)17/h11H,5-10H2,1-4H3
InChIKeyPSMSANWAAGOYGB-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82788319
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
2-amino-2-methyl-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82792259
2-methyl-2-(propan-2-ylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783636
1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane
CID 82790057
2-methyl-2-(methylamino)-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82793311
(1-cyano-2,3-dimethylbutan-2-yl) acetate
CID 11159562
2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethanol
CID 162536878
2-methyl-2-(propan-2-ylamino)-6-(4,4,4-trifluorobutoxy)hexan-1-ol
CID 82795380
2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate
CID 174721881
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
9-(4,4,4-trifluorobutoxy)nonan-1-ol
CID 22407961

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate?
The IUPAC name of [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate (CID 123273899) is [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate.
What is the SMILES notation for [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate?
The canonical SMILES for [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate is CC(=O)OC(C)(CCCOCCCC(F)(F)F)C(C)C.
What is the InChIKey of [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate?
The InChIKey is PSMSANWAAGOYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O3/c1-11(2)13(4,20-12(3)18)7-5-9-19-10-6-8-14(15,16)17/h11H,5-10H2,1-4H3.
What are the key properties of [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate?
[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate has a molecular weight of 298.35 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate is sourced from PubChem (CID 123273899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).