2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate

C17H26FNO4 — CID 122660881

IUPAC2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate
SMILESCCC(C)(CF)c1ccc(OC(C)OCCOC(=O)NC)cc1
InChIInChI=1S/C17H26FNO4/c1-5-17(3,12-18)14-6-8-15(9-7-14)23-13(2)21-10-11-22-16(20)19-4/h6-9,13H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyZKQCLSVKNZFJSZ-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.42
Rot. Bonds9

About 2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate

2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate (PubChem CID 122660881) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate
PubChem CID122660881
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Name2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate
SMILESCCC(C)(CF)c1ccc(OC(C)OCCOC(=O)NC)cc1
InChIInChI=1S/C17H26FNO4/c1-5-17(3,12-18)14-6-8-15(9-7-14)23-13(2)21-10-11-22-16(20)19-4/h6-9,13H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyZKQCLSVKNZFJSZ-UHFFFAOYSA-N
XLogP3.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate?
The IUPAC name of 2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate (CID 122660881) is 2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate?
The canonical SMILES for 2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate is CCC(C)(CF)c1ccc(OC(C)OCCOC(=O)NC)cc1.
What is the InChIKey of 2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate?
The InChIKey is ZKQCLSVKNZFJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO4/c1-5-17(3,12-18)14-6-8-15(9-7-14)23-13(2)21-10-11-22-16(20)19-4/h6-9,13H,5,10-12H2,1-4H3,(H,19,20).
What are the key properties of 2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate?
2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate has a molecular weight of 327.40 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1-fluoro-2-methylbutan-2-yl)phenoxy]ethoxy]ethyl N-methylcarbamate is sourced from PubChem (CID 122660881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).