2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide

C13H15FN2O — CID 55118922

IUPAC2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1ccc(F)c(C)c1
InChIInChI=1S/C13H15FN2O/c1-4-7-15-13(17)10(3)16-11-5-6-12(14)9(2)8-11/h1,5-6,8,10,16H,7H2,2-3H3,(H,15,17)
InChIKeyYCPUKTGYLKGYRV-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.68
Rot. Bonds4

About 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide

2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide (PubChem CID 55118922) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide
PubChem CID55118922
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1ccc(F)c(C)c1
InChIInChI=1S/C13H15FN2O/c1-4-7-15-13(17)10(3)16-11-5-6-12(14)9(2)8-11/h1,5-6,8,10,16H,7H2,2-3H3,(H,15,17)
InChIKeyYCPUKTGYLKGYRV-UHFFFAOYSA-N
XLogP1.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(naphthalen-2-ylamino)-N-prop-2-ynylpropanamide
CID 43420257
2-anilino-N-prop-2-ynylpropanamide
CID 43112793
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide
CID 43113643
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide
CID 47157501
(2R)-2-(4-ethylanilino)-N-prop-2-ynylpropanamide
CID 28884943
2-(4-phenylanilino)-N-prop-2-ynylpropanamide
CID 60720749
N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 43112941
4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide
CID 43112981
tert-butyl 2-(4-fluoro-3-methylanilino)propanoate
CID 64687141
2-(2,5-dichloroanilino)-N-prop-2-ynylpropanamide
CID 43113383
3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
CID 79397954
2-(3-fluoro-4-methylanilino)-N-(2-methoxyethyl)propanamide
CID 43087306

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide (CID 55118922) is 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Nc1ccc(F)c(C)c1.
What is the InChIKey of 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide?
The InChIKey is YCPUKTGYLKGYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-4-7-15-13(17)10(3)16-11-5-6-12(14)9(2)8-11/h1,5-6,8,10,16H,7H2,2-3H3,(H,15,17).
What are the key properties of 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide?
2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide has a molecular weight of 234.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 55118922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).