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

C13H18FNO3 — CID 112613189

IUPAC4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1c(F)cccc1CO
InChIInChI=1S/C13H18FNO3/c1-15(2)12(17)7-4-8-18-13-10(9-16)5-3-6-11(13)14/h3,5-6,16H,4,7-9H2,1-2H3
InChIKeyORJWNZCANJHPFV-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.57
Rot. Bonds6

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

4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide (PubChem CID 112613189) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide
PubChem CID112613189
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1c(F)cccc1CO
InChIInChI=1S/C13H18FNO3/c1-15(2)12(17)7-4-8-18-13-10(9-16)5-3-6-11(13)14/h3,5-6,16H,4,7-9H2,1-2H3
InChIKeyORJWNZCANJHPFV-UHFFFAOYSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide
CID 115955089
4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylbutanamide
CID 112613187
3-[2-fluoro-6-(hydroxymethyl)phenoxy]propan-1-ol
CID 112612921
(3-fluoro-2-heptoxyphenyl)methanol
CID 112612964
[3-fluoro-2-(4-methylpentoxy)phenyl]methanol
CID 112613210
N,N-dimethyl-4-naphthalen-1-yloxybutanamide
CID 60769263
2-[2-fluoro-6-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 112613129
[3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methanol
CID 103180585
N,N-dimethyl-4-[2-methyl-6-(methylaminomethyl)phenoxy]butanamide
CID 112608394
4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide
CID 79891319
methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
CID 112608740
2-[2-(hydroxymethyl)-6-methylphenoxy]-N,N-dimethylacetamide
CID 112612351

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide?
The IUPAC name of 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide (CID 112613189) is 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide is CN(C)C(=O)CCCOc1c(F)cccc1CO.
What is the InChIKey of 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide?
The InChIKey is ORJWNZCANJHPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-15(2)12(17)7-4-8-18-13-10(9-16)5-3-6-11(13)14/h3,5-6,16H,4,7-9H2,1-2H3.
What are the key properties of 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide?
4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide has a molecular weight of 255.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide is sourced from PubChem (CID 112613189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).