N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide

C12H13FN2O2 — CID 113452395

IUPACN-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C12H13FN2O2/c1-17-8-12(16)15-10-4-5-11(13)9(7-10)3-2-6-14/h4-5,7H,6,8,14H2,1H3,(H,15,16)
InChIKeyORHYHKDWZYCKOS-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.72
Rot. Bonds3

About N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide

N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide (PubChem CID 113452395) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
PubChem CID113452395
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C12H13FN2O2/c1-17-8-12(16)15-10-4-5-11(13)9(7-10)3-2-6-14/h4-5,7H,6,8,14H2,1H3,(H,15,16)
InChIKeyORHYHKDWZYCKOS-UHFFFAOYSA-N
XLogP0.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.72
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

N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxyacetamide
CID 104780644
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]pentanamide
CID 104780807
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-phenylacetamide
CID 104780831
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methoxyacetamide
CID 65432741
2-ethoxy-N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 104780485
N-(3-bromo-4-fluorophenyl)-2-methoxyacetamide
CID 115661537
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-5-methylfuran-3-carboxamide
CID 114822227
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(furan-2-yl)propanamide
CID 104780887
4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide
CID 172549087
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]furan-3-carboxamide
CID 104780865
methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 168938776
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methylpyridine-3-carboxamide
CID 104780767

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide (CID 113452395) is N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(F)c(C#CCN)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide?
The InChIKey is ORHYHKDWZYCKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-17-8-12(16)15-10-4-5-11(13)9(7-10)3-2-6-14/h4-5,7H,6,8,14H2,1H3,(H,15,16).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide?
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide has a molecular weight of 236.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 113452395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).