1-fluoro-4-(tripropoxymethyl)dodecane

C22H45FO3 — CID 151239546

IUPAC1-fluoro-4-(tripropoxymethyl)dodecane
SMILESCCCCCCCCC(CCCF)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C22H45FO3/c1-5-9-10-11-12-13-15-21(16-14-17-23)22(24-18-6-2,25-19-7-3)26-20-8-4/h21H,5-20H2,1-4H3
InChIKeyNPZWDYQBNJPOFB-UHFFFAOYSA-N
MW376.60 g/mol
LogP7.04
Rot. Bonds20

About 1-fluoro-4-(tripropoxymethyl)dodecane

1-fluoro-4-(tripropoxymethyl)dodecane (PubChem CID 151239546) has the molecular formula C22H45FO3 and a molecular weight of 376.60 g/mol. Its IUPAC name is 1-fluoro-4-(tripropoxymethyl)dodecane.

Molecular Properties

Compound Name1-fluoro-4-(tripropoxymethyl)dodecane
PubChem CID151239546
Molecular FormulaC22H45FO3
Molecular Weight376.60 g/mol
Exact Mass376.34
IUPAC Name1-fluoro-4-(tripropoxymethyl)dodecane
SMILESCCCCCCCCC(CCCF)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C22H45FO3/c1-5-9-10-11-12-13-15-21(16-14-17-23)22(24-18-6-2,25-19-7-3)26-20-8-4/h21H,5-20H2,1-4H3
InChIKeyNPZWDYQBNJPOFB-UHFFFAOYSA-N
XLogP7.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.60
LogP ≤ 57.04
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-(tripropoxymethyl)dodecane?
The IUPAC name of 1-fluoro-4-(tripropoxymethyl)dodecane (CID 151239546) is 1-fluoro-4-(tripropoxymethyl)dodecane.
What is the SMILES notation for 1-fluoro-4-(tripropoxymethyl)dodecane?
The canonical SMILES for 1-fluoro-4-(tripropoxymethyl)dodecane is CCCCCCCCC(CCCF)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1-fluoro-4-(tripropoxymethyl)dodecane?
The InChIKey is NPZWDYQBNJPOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45FO3/c1-5-9-10-11-12-13-15-21(16-14-17-23)22(24-18-6-2,25-19-7-3)26-20-8-4/h21H,5-20H2,1-4H3.
What are the key properties of 1-fluoro-4-(tripropoxymethyl)dodecane?
1-fluoro-4-(tripropoxymethyl)dodecane has a molecular weight of 376.60 g/mol, XLogP of 7.04, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(tripropoxymethyl)dodecane is sourced from PubChem (CID 151239546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).