1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane

C22H39F7O — CID 126561772

IUPAC1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane
SMILESCC(C)CCOCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H39F7O/c1-19(2)15-18-30-17-14-12-10-8-6-4-3-5-7-9-11-13-16-20(23,21(24,25)26)22(27,28)29/h19H,3-18H2,1-2H3
InChIKeyGQMXSKSJNZSREP-UHFFFAOYSA-N
MW452.54 g/mol
LogP8.95
Rot. Bonds18

About 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane

1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane (PubChem CID 126561772) has the molecular formula C22H39F7O and a molecular weight of 452.54 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane
PubChem CID126561772
Molecular FormulaC22H39F7O
Molecular Weight452.54 g/mol
Exact Mass452.29
IUPAC Name1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane
SMILESCC(C)CCOCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H39F7O/c1-19(2)15-18-30-17-14-12-10-8-6-4-3-5-7-9-11-13-16-20(23,21(24,25)26)22(27,28)29/h19H,3-18H2,1-2H3
InChIKeyGQMXSKSJNZSREP-UHFFFAOYSA-N
XLogP8.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
2-[2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octoxy]ethoxy]ethanol
CID 58901210
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673
17-fluoro-1-(4-methylpentoxy)octadecane
CID 154961215
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane
CID 161487633
1-(3,7-dimethyloctoxy)-10,10-dimethylundecane
CID 139372229
ethane;3-methyl-1-(2,2,2-trifluoroethoxy)butane
CID 153342663
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
CID 171600515
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane?
The IUPAC name of 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane (CID 126561772) is 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane.
What is the SMILES notation for 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane?
The canonical SMILES for 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane is CC(C)CCOCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane?
The InChIKey is GQMXSKSJNZSREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F7O/c1-19(2)15-18-30-17-14-12-10-8-6-4-3-5-7-9-11-13-16-20(23,21(24,25)26)22(27,28)29/h19H,3-18H2,1-2H3.
What are the key properties of 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane?
1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane has a molecular weight of 452.54 g/mol, XLogP of 8.95, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-16-(3-methylbutoxy)-2-(trifluoromethyl)hexadecane is sourced from PubChem (CID 126561772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).