2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide

C13H14FNO3 — CID 107720581

IUPAC2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc([C@H](C)O)c(F)c1
InChIInChI=1S/C13H14FNO3/c1-3-6-15-13(17)8-18-10-4-5-11(9(2)16)12(14)7-10/h1,4-5,7,9,16H,6,8H2,2H3,(H,15,17)/t9-/m0/s1
InChIKeyFAOCRNFHYAKCLJ-VIFPVBQESA-N
MW251.26 g/mol
LogP1.01
Rot. Bonds5

About 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide

2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide (PubChem CID 107720581) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
PubChem CID107720581
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc([C@H](C)O)c(F)c1
InChIInChI=1S/C13H14FNO3/c1-3-6-15-13(17)8-18-10-4-5-11(9(2)16)12(14)7-10/h1,4-5,7,9,16H,6,8H2,2H3,(H,15,17)/t9-/m0/s1
InChIKeyFAOCRNFHYAKCLJ-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-(4-bromo-3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78932178
2-[4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78930659
2-[3-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 55188631
2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78933475
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 102948707
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide
CID 107719713
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylacetamide
CID 55068634
1-[2-fluoro-4-(2-methylprop-2-enoxy)phenyl]ethanol
CID 107719530
2-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-N-methylacetamide
CID 107716600
2-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718150

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide (CID 107720581) is 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1ccc([C@H](C)O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is FAOCRNFHYAKCLJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14FNO3/c1-3-6-15-13(17)8-18-10-4-5-11(9(2)16)12(14)7-10/h1,4-5,7,9,16H,6,8H2,2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of 2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide?
2-[3-fluoro-4-[(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-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 107720581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).