1-fluoro-4-(triethoxymethyl)dodecane

C19H39FO3 — CID 151096401

IUPAC1-fluoro-4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCCF)C(OCC)(OCC)OCC
InChIInChI=1S/C19H39FO3/c1-5-9-10-11-12-13-15-18(16-14-17-20)19(21-6-2,22-7-3)23-8-4/h18H,5-17H2,1-4H3
InChIKeyMNEVJRXJAQUWFV-UHFFFAOYSA-N
MW334.52 g/mol
LogP5.87
Rot. Bonds17

About 1-fluoro-4-(triethoxymethyl)dodecane

1-fluoro-4-(triethoxymethyl)dodecane (PubChem CID 151096401) has the molecular formula C19H39FO3 and a molecular weight of 334.52 g/mol. Its IUPAC name is 1-fluoro-4-(triethoxymethyl)dodecane.

Molecular Properties

Compound Name1-fluoro-4-(triethoxymethyl)dodecane
PubChem CID151096401
Molecular FormulaC19H39FO3
Molecular Weight334.52 g/mol
Exact Mass334.29
IUPAC Name1-fluoro-4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCCF)C(OCC)(OCC)OCC
InChIInChI=1S/C19H39FO3/c1-5-9-10-11-12-13-15-18(16-14-17-20)19(21-6-2,22-7-3)23-8-4/h18H,5-17H2,1-4H3
InChIKeyMNEVJRXJAQUWFV-UHFFFAOYSA-N
XLogP5.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.52
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-fluoro-4-(triethoxymethyl)dodecane?
The IUPAC name of 1-fluoro-4-(triethoxymethyl)dodecane (CID 151096401) is 1-fluoro-4-(triethoxymethyl)dodecane.
What is the SMILES notation for 1-fluoro-4-(triethoxymethyl)dodecane?
The canonical SMILES for 1-fluoro-4-(triethoxymethyl)dodecane is CCCCCCCCC(CCCF)C(OCC)(OCC)OCC.
What is the InChIKey of 1-fluoro-4-(triethoxymethyl)dodecane?
The InChIKey is MNEVJRXJAQUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39FO3/c1-5-9-10-11-12-13-15-18(16-14-17-20)19(21-6-2,22-7-3)23-8-4/h18H,5-17H2,1-4H3.
What are the key properties of 1-fluoro-4-(triethoxymethyl)dodecane?
1-fluoro-4-(triethoxymethyl)dodecane has a molecular weight of 334.52 g/mol, XLogP of 5.87, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(triethoxymethyl)dodecane is sourced from PubChem (CID 151096401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).