2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide

C13H12F2N2O3 — CID 43113643

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H12F2N2O3/c1-3-6-16-12(18)8(2)17-9-4-5-10-11(7-9)20-13(14,15)19-10/h1,4-5,7-8,17H,6H2,2H3,(H,16,18)
InChIKeyLIUCLPQJOLLXCV-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.56
Rot. Bonds4

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide (PubChem CID 43113643) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide
PubChem CID43113643
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H12F2N2O3/c1-3-6-16-12(18)8(2)17-9-4-5-10-11(7-9)20-13(14,15)19-10/h1,4-5,7-8,17H,6H2,2H3,(H,16,18)
InChIKeyLIUCLPQJOLLXCV-UHFFFAOYSA-N
XLogP1.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 43113642
2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide
CID 55118922
2-(naphthalen-2-ylamino)-N-prop-2-ynylpropanamide
CID 43420257
2-anilino-N-prop-2-ynylpropanamide
CID 43112793
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-prop-2-ynylpropanamide
CID 47157501
2-(4-phenylanilino)-N-prop-2-ynylpropanamide
CID 60720749
(2R)-2-(4-ethylanilino)-N-prop-2-ynylpropanamide
CID 28884943
N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 43112941
(2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide
CID 37304550
N-(cyclopentylcarbamoyl)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 55432296
4-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]benzamide
CID 43112981
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 103387165

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide (CID 43113643) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide?
The InChIKey is LIUCLPQJOLLXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-3-6-16-12(18)8(2)17-9-4-5-10-11(7-9)20-13(14,15)19-10/h1,4-5,7-8,17H,6H2,2H3,(H,16,18).
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide?
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide has a molecular weight of 282.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 43113643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).