2-(butoxymethyl)-1,1,1-trifluoroheptane

C12H23F3O — CID 22002968

IUPAC2-(butoxymethyl)-1,1,1-trifluoroheptane
SMILESCCCCCC(COCCCC)C(F)(F)F
InChIInChI=1S/C12H23F3O/c1-3-5-7-8-11(12(13,14)15)10-16-9-6-4-2/h11H,3-10H2,1-2H3
InChIKeyCEQSZWIGHQSBJZ-UHFFFAOYSA-N
MW240.31 g/mol
LogP4.56
Rot. Bonds9

About 2-(butoxymethyl)-1,1,1-trifluoroheptane

2-(butoxymethyl)-1,1,1-trifluoroheptane (PubChem CID 22002968) has the molecular formula C12H23F3O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(butoxymethyl)-1,1,1-trifluoroheptane.

Molecular Properties

Compound Name2-(butoxymethyl)-1,1,1-trifluoroheptane
PubChem CID22002968
Molecular FormulaC12H23F3O
Molecular Weight240.31 g/mol
Exact Mass240.17
IUPAC Name2-(butoxymethyl)-1,1,1-trifluoroheptane
SMILESCCCCCC(COCCCC)C(F)(F)F
InChIInChI=1S/C12H23F3O/c1-3-5-7-8-11(12(13,14)15)10-16-9-6-4-2/h11H,3-10H2,1-2H3
InChIKeyCEQSZWIGHQSBJZ-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 54.56
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

Perfluorohexylethyl dimethylbutyl ether
CID 10874009
1-[Chloro(difluoro)methoxy]-3,7-dimethyloctane
CID 101034477
(1-Ethoxy-1,1,2,3,3,3-hexafluoropropan-2-yl)cyclohexane
CID 18725566
[Ethoxy(difluoro)methyl]cyclohexane
CID 18725579
1-[Ethoxy(difluoro)methyl]-3-methylcyclohexane
CID 18731748
1-[Ethoxy(difluoro)methyl]-4-fluorocyclohexane
CID 18731749
6-Methylheptyl 2,2,2-trifluoroacetate
CID 19011414
7-Ethoxy-1,1,1-trifluoroheptane
CID 19360901
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-(2-methylpropoxy)heptane
CID 19761917
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-Pentadecafluoro-7-(2-methylpropoxy)heptane
CID 19761922
1-(1,1-Difluoro-2-methylbutoxy)hexane
CID 20823309
1-[Difluoro(propoxy)methyl]-4-fluorocyclohexane
CID 21052142

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-1,1,1-trifluoroheptane?
The IUPAC name of 2-(butoxymethyl)-1,1,1-trifluoroheptane (CID 22002968) is 2-(butoxymethyl)-1,1,1-trifluoroheptane.
What is the SMILES notation for 2-(butoxymethyl)-1,1,1-trifluoroheptane?
The canonical SMILES for 2-(butoxymethyl)-1,1,1-trifluoroheptane is CCCCCC(COCCCC)C(F)(F)F.
What is the InChIKey of 2-(butoxymethyl)-1,1,1-trifluoroheptane?
The InChIKey is CEQSZWIGHQSBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3O/c1-3-5-7-8-11(12(13,14)15)10-16-9-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 2-(butoxymethyl)-1,1,1-trifluoroheptane?
2-(butoxymethyl)-1,1,1-trifluoroheptane has a molecular weight of 240.31 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-1,1,1-trifluoroheptane is sourced from PubChem (CID 22002968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).