2,2-diethoxy-3-(fluoromethyl)undecane

C16H33FO2 — CID 150600693

IUPAC2,2-diethoxy-3-(fluoromethyl)undecane
SMILESCCCCCCCCC(CF)C(C)(OCC)OCC
InChIInChI=1S/C16H33FO2/c1-5-8-9-10-11-12-13-15(14-17)16(4,18-6-2)19-7-3/h15H,5-14H2,1-4H3
InChIKeyIRUUGKXZJRBKKQ-UHFFFAOYSA-N
MW276.44 g/mol
LogP5.11
Rot. Bonds13

About 2,2-diethoxy-3-(fluoromethyl)undecane

2,2-diethoxy-3-(fluoromethyl)undecane (PubChem CID 150600693) has the molecular formula C16H33FO2 and a molecular weight of 276.44 g/mol. Its IUPAC name is 2,2-diethoxy-3-(fluoromethyl)undecane.

Molecular Properties

Compound Name2,2-diethoxy-3-(fluoromethyl)undecane
PubChem CID150600693
Molecular FormulaC16H33FO2
Molecular Weight276.44 g/mol
Exact Mass276.25
IUPAC Name2,2-diethoxy-3-(fluoromethyl)undecane
SMILESCCCCCCCCC(CF)C(C)(OCC)OCC
InChIInChI=1S/C16H33FO2/c1-5-8-9-10-11-12-13-15(14-17)16(4,18-6-2)19-7-3/h15H,5-14H2,1-4H3
InChIKeyIRUUGKXZJRBKKQ-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3-(fluoromethyl)undecane?
The IUPAC name of 2,2-diethoxy-3-(fluoromethyl)undecane (CID 150600693) is 2,2-diethoxy-3-(fluoromethyl)undecane.
What is the SMILES notation for 2,2-diethoxy-3-(fluoromethyl)undecane?
The canonical SMILES for 2,2-diethoxy-3-(fluoromethyl)undecane is CCCCCCCCC(CF)C(C)(OCC)OCC.
What is the InChIKey of 2,2-diethoxy-3-(fluoromethyl)undecane?
The InChIKey is IRUUGKXZJRBKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33FO2/c1-5-8-9-10-11-12-13-15(14-17)16(4,18-6-2)19-7-3/h15H,5-14H2,1-4H3.
What are the key properties of 2,2-diethoxy-3-(fluoromethyl)undecane?
2,2-diethoxy-3-(fluoromethyl)undecane has a molecular weight of 276.44 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3-(fluoromethyl)undecane is sourced from PubChem (CID 150600693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).