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

C16H31F3O — CID 22002805

IUPAC1,1,1-trifluoro-2-(octoxymethyl)heptane
SMILESCCCCCCCCOCC(CCCCC)C(F)(F)F
InChIInChI=1S/C16H31F3O/c1-3-5-7-8-9-11-13-20-14-15(16(17,18)19)12-10-6-4-2/h15H,3-14H2,1-2H3
InChIKeyDBCIBEXIVPTLKV-UHFFFAOYSA-N
MW296.42 g/mol
LogP6.12
Rot. Bonds13

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

1,1,1-trifluoro-2-(octoxymethyl)heptane (PubChem CID 22002805) has the molecular formula C16H31F3O and a molecular weight of 296.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(octoxymethyl)heptane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(octoxymethyl)heptane
PubChem CID22002805
Molecular FormulaC16H31F3O
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name1,1,1-trifluoro-2-(octoxymethyl)heptane
SMILESCCCCCCCCOCC(CCCCC)C(F)(F)F
InChIInChI=1S/C16H31F3O/c1-3-5-7-8-9-11-13-20-14-15(16(17,18)19)12-10-6-4-2/h15H,3-14H2,1-2H3
InChIKeyDBCIBEXIVPTLKV-UHFFFAOYSA-N
XLogP6.12
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 ≤ 56.12
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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2-Methyl-n-octylaether
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(6S)-2,6-dimethyl-6-(2,2,2-trifluoroethoxy)octane
CID 10752552
(1-Ethoxy-1,1,2,3,3,3-hexafluoropropan-2-yl)cyclohexane
CID 18725566
(3-Ethoxy-1,1,2,2,3,3-hexafluoropropyl)cyclohexane
CID 18725571
1-[Ethoxy(difluoro)methyl]-3-methylcyclohexane
CID 18731748
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)(3,5,5-trimethylhexyl) ether
CID 18787822
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)(3,5,5-trimethylhexyl) ether
CID 18787824

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(octoxymethyl)heptane?
The IUPAC name of 1,1,1-trifluoro-2-(octoxymethyl)heptane (CID 22002805) is 1,1,1-trifluoro-2-(octoxymethyl)heptane.
What is the SMILES notation for 1,1,1-trifluoro-2-(octoxymethyl)heptane?
The canonical SMILES for 1,1,1-trifluoro-2-(octoxymethyl)heptane is CCCCCCCCOCC(CCCCC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(octoxymethyl)heptane?
The InChIKey is DBCIBEXIVPTLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O/c1-3-5-7-8-9-11-13-20-14-15(16(17,18)19)12-10-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(octoxymethyl)heptane?
1,1,1-trifluoro-2-(octoxymethyl)heptane has a molecular weight of 296.42 g/mol, XLogP of 6.12, 13 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-(octoxymethyl)heptane is sourced from PubChem (CID 22002805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).