1-(1,1,1-trifluorobutan-2-yloxy)dodecane

C16H31F3O — CID 139815780

IUPAC1-(1,1,1-trifluorobutan-2-yloxy)dodecane
SMILESCCCCCCCCCCCCOC(CC)C(F)(F)F
InChIInChI=1S/C16H31F3O/c1-3-5-6-7-8-9-10-11-12-13-14-20-15(4-2)16(17,18)19/h15H,3-14H2,1-2H3
InChIKeyUBMDFAXBSKLLFF-UHFFFAOYSA-N
MW296.42 g/mol
LogP6.26
Rot. Bonds13

About 1-(1,1,1-trifluorobutan-2-yloxy)dodecane

1-(1,1,1-trifluorobutan-2-yloxy)dodecane (PubChem CID 139815780) has the molecular formula C16H31F3O and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-(1,1,1-trifluorobutan-2-yloxy)dodecane.

Molecular Properties

Compound Name1-(1,1,1-trifluorobutan-2-yloxy)dodecane
PubChem CID139815780
Molecular FormulaC16H31F3O
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name1-(1,1,1-trifluorobutan-2-yloxy)dodecane
SMILESCCCCCCCCCCCCOC(CC)C(F)(F)F
InChIInChI=1S/C16H31F3O/c1-3-5-6-7-8-9-10-11-12-13-14-20-15(4-2)16(17,18)19/h15H,3-14H2,1-2H3
InChIKeyUBMDFAXBSKLLFF-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.42
LogP ≤ 56.26
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

1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-propoxyoctane
CID 44480567
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(pentyloxy)octane
CID 44480568
Ether, octyl 1,1,2,2-tetrafluoroethyl
CID 35451
BIS(1,1,2,2-tetrahydroperfluorooctyl) ether
CID 11828643
(Trifluoromethyl)decyl ether
CID 11031559
Bis(1-methylheptyl) ether
CID 12418373
Hexadecyl isopropyl ether
CID 12838326
10-Tridecyl ether
CID 56606801
Eicosyl isopropyl ether
CID 91691499
Isopropyl hexacosyl ether
CID 91691501
8-Ethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
CID 19598606
Isopropyl octadecyl ether
CID 14026380

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluorobutan-2-yloxy)dodecane?
The IUPAC name of 1-(1,1,1-trifluorobutan-2-yloxy)dodecane (CID 139815780) is 1-(1,1,1-trifluorobutan-2-yloxy)dodecane.
What is the SMILES notation for 1-(1,1,1-trifluorobutan-2-yloxy)dodecane?
The canonical SMILES for 1-(1,1,1-trifluorobutan-2-yloxy)dodecane is CCCCCCCCCCCCOC(CC)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluorobutan-2-yloxy)dodecane?
The InChIKey is UBMDFAXBSKLLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O/c1-3-5-6-7-8-9-10-11-12-13-14-20-15(4-2)16(17,18)19/h15H,3-14H2,1-2H3.
What are the key properties of 1-(1,1,1-trifluorobutan-2-yloxy)dodecane?
1-(1,1,1-trifluorobutan-2-yloxy)dodecane has a molecular weight of 296.42 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluorobutan-2-yloxy)dodecane is sourced from PubChem (CID 139815780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).