4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide

C12H16FNO3 — CID 112613187

IUPAC4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(F)cccc1CO
InChIInChI=1S/C12H16FNO3/c1-14-11(16)6-3-7-17-12-9(8-15)4-2-5-10(12)13/h2,4-5,15H,3,6-8H2,1H3,(H,14,16)
InChIKeyNNJFYCVKGWLDJF-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.22
Rot. Bonds6

About 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide

4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide (PubChem CID 112613187) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide
PubChem CID112613187
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(F)cccc1CO
InChIInChI=1S/C12H16FNO3/c1-14-11(16)6-3-7-17-12-9(8-15)4-2-5-10(12)13/h2,4-5,15H,3,6-8H2,1H3,(H,14,16)
InChIKeyNNJFYCVKGWLDJF-UHFFFAOYSA-N
XLogP1.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 112613129
4-[2-[(tert-butylamino)methyl]-6-fluorophenoxy]-N-methylbutanamide
CID 115955151
4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide
CID 112613189
3-[2-fluoro-6-(hydroxymethyl)phenoxy]propan-1-ol
CID 112612921
[3-fluoro-2-(4-methylpentoxy)phenyl]methanol
CID 112613210
(3-fluoro-2-heptoxyphenyl)methanol
CID 112612964
3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 115955331
methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
CID 112608740
4-(2,6-difluorophenoxy)butanehydrazide
CID 81268570
2-[2-(ethylaminomethyl)-6-fluorophenoxy]-N-methylacetamide
CID 112609657
4-[2-(aminomethyl)-3-fluorophenoxy]-N-methylbutanamide
CID 63892441
[3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methanol
CID 103180585

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide (CID 112613187) is 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide is CNC(=O)CCCOc1c(F)cccc1CO.
What is the InChIKey of 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide?
The InChIKey is NNJFYCVKGWLDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-14-11(16)6-3-7-17-12-9(8-15)4-2-5-10(12)13/h2,4-5,15H,3,6-8H2,1H3,(H,14,16).
What are the key properties of 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide?
4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide has a molecular weight of 241.26 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide is sourced from PubChem (CID 112613187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).