2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide

C12H12FNO3 — CID 107698541

IUPAC2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(F)cc1CO
InChIInChI=1S/C12H12FNO3/c1-2-5-14-12(16)8-17-11-4-3-10(13)6-9(11)7-15/h1,3-4,6,15H,5,7-8H2,(H,14,16)
InChIKeyKLLABIVRCVEKIY-UHFFFAOYSA-N
MW237.23 g/mol
LogP0.45
Rot. Bonds5

About 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide

2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide (PubChem CID 107698541) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
PubChem CID107698541
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(F)cc1CO
InChIInChI=1S/C12H12FNO3/c1-2-5-14-12(16)8-17-11-4-3-10(13)6-9(11)7-15/h1,3-4,6,15H,5,7-8H2,(H,14,16)
InChIKeyKLLABIVRCVEKIY-UHFFFAOYSA-N
XLogP0.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 107698258
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-(3-methylbutyl)acetamide
CID 107698300
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 107698563
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78932178
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 107698413
N-ethyl-2-[2-(ethylaminomethyl)-4-fluorophenoxy]acetamide
CID 107695692
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
CID 60879263
2-[5-fluoro-2-[1-(propylamino)ethyl]phenoxy]-N-prop-2-ynylacetamide
CID 63066740
2-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-N-prop-2-ynylacetamide
CID 107688451

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide (CID 107698541) is 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1ccc(F)cc1CO.
What is the InChIKey of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is KLLABIVRCVEKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-2-5-14-12(16)8-17-11-4-3-10(13)6-9(11)7-15/h1,3-4,6,15H,5,7-8H2,(H,14,16).
What are the key properties of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide?
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 237.23 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 107698541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).