1,1,1-trifluoro-2-(hexoxymethyl)heptane

C14H27F3O — CID 22002924

IUPAC1,1,1-trifluoro-2-(hexoxymethyl)heptane
SMILESCCCCCCOCC(CCCCC)C(F)(F)F
InChIInChI=1S/C14H27F3O/c1-3-5-7-9-11-18-12-13(14(15,16)17)10-8-6-4-2/h13H,3-12H2,1-2H3
InChIKeyBMUIAIWNJYNNTC-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.34
Rot. Bonds11

About 1,1,1-trifluoro-2-(hexoxymethyl)heptane

1,1,1-trifluoro-2-(hexoxymethyl)heptane (PubChem CID 22002924) has the molecular formula C14H27F3O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(hexoxymethyl)heptane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(hexoxymethyl)heptane
PubChem CID22002924
Molecular FormulaC14H27F3O
Molecular Weight268.36 g/mol
Exact Mass268.20
IUPAC Name1,1,1-trifluoro-2-(hexoxymethyl)heptane
SMILESCCCCCCOCC(CCCCC)C(F)(F)F
InChIInChI=1S/C14H27F3O/c1-3-5-7-9-11-18-12-13(14(15,16)17)10-8-6-4-2/h13H,3-12H2,1-2H3
InChIKeyBMUIAIWNJYNNTC-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 55.34
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

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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
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CID 21052142

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(hexoxymethyl)heptane?
The IUPAC name of 1,1,1-trifluoro-2-(hexoxymethyl)heptane (CID 22002924) is 1,1,1-trifluoro-2-(hexoxymethyl)heptane.
What is the SMILES notation for 1,1,1-trifluoro-2-(hexoxymethyl)heptane?
The canonical SMILES for 1,1,1-trifluoro-2-(hexoxymethyl)heptane is CCCCCCOCC(CCCCC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(hexoxymethyl)heptane?
The InChIKey is BMUIAIWNJYNNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3O/c1-3-5-7-9-11-18-12-13(14(15,16)17)10-8-6-4-2/h13H,3-12H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(hexoxymethyl)heptane?
1,1,1-trifluoro-2-(hexoxymethyl)heptane has a molecular weight of 268.36 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(hexoxymethyl)heptane is sourced from PubChem (CID 22002924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).