2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide

C13H14FNO3 — CID 78932178

IUPAC2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(F)ccc1[C@H](C)O
InChIInChI=1S/C13H14FNO3/c1-3-6-15-13(17)8-18-12-7-10(14)4-5-11(12)9(2)16/h1,4-5,7,9,16H,6,8H2,2H3,(H,15,17)/t9-/m0/s1
InChIKeyWGHYHIZDUZIOMQ-VIFPVBQESA-N
MW251.26 g/mol
LogP1.01
Rot. Bonds5

About 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide

2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide (PubChem CID 78932178) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
PubChem CID78932178
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(F)ccc1[C@H](C)O
InChIInChI=1S/C13H14FNO3/c1-3-6-15-13(17)8-18-12-7-10(14)4-5-11(12)9(2)16/h1,4-5,7,9,16H,6,8H2,2H3,(H,15,17)/t9-/m0/s1
InChIKeyWGHYHIZDUZIOMQ-VIFPVBQESA-N
XLogP1.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.01
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-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 102948707
2-[5-fluoro-2-[1-(propylamino)ethyl]phenoxy]-N-prop-2-ynylacetamide
CID 63066740
2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 107720581
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methoxypropyl)acetamide
CID 63366214
2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylacetamide
CID 55068634
(1R)-1-(4-fluoro-2-prop-2-ynoxyphenyl)ethanol
CID 63365914
2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107698541
N-cyclopentyl-2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]acetamide
CID 63067515
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 78935744
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 63366201
N-cyclohexyl-2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]acetamide
CID 78934122

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide (CID 78932178) is 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cc(F)ccc1[C@H](C)O.
What is the InChIKey of 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is WGHYHIZDUZIOMQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14FNO3/c1-3-6-15-13(17)8-18-12-7-10(14)4-5-11(12)9(2)16/h1,4-5,7,9,16H,6,8H2,2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 251.26 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 78932178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).