2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide

C13H11FN2O2 — CID 113263499

IUPAC2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(C#N)cc1F
InChIInChI=1S/C13H11FN2O2/c1-3-6-16-13(17)9(2)18-12-5-4-10(8-15)7-11(12)14/h1,4-5,7,9H,6H2,2H3,(H,16,17)
InChIKeyWHOVZIPJJDZZLY-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.21
Rot. Bonds4

About 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide

2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide (PubChem CID 113263499) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
PubChem CID113263499
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(C#N)cc1F
InChIInChI=1S/C13H11FN2O2/c1-3-6-16-13(17)9(2)18-12-5-4-10(8-15)7-11(12)14/h1,4-5,7,9H,6H2,2H3,(H,16,17)
InChIKeyWHOVZIPJJDZZLY-UHFFFAOYSA-N
XLogP1.21
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207
N-butyl-2-(4-cyano-2-fluorophenoxy)propanamide
CID 103792212
2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 47449675
2-(4-cyano-2-fluorophenoxy)-N-(ethylcarbamoyl)propanamide
CID 107670449
2-(4-cyano-2-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 103792142
2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 107693370
3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile
CID 107666517
2-fluoro-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 107013925
2-(2-amino-4-cyanophenoxy)-N-(2-methylpropyl)propanamide
CID 61388593
2-(4-cyano-2-fluorophenoxy)-3-methoxypropanoic acid
CID 107670033
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 63368172
2-(2-chloro-4-cyanophenoxy)-N-(3-methylbutyl)propanamide
CID 60720963

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide (CID 113263499) is 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1ccc(C#N)cc1F.
What is the InChIKey of 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide?
The InChIKey is WHOVZIPJJDZZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-3-6-16-13(17)9(2)18-12-5-4-10(8-15)7-11(12)14/h1,4-5,7,9H,6H2,2H3,(H,16,17).
What are the key properties of 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide?
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide has a molecular weight of 246.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 113263499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).