(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide

C12H13F3N2O3 — CID 40940064

IUPAC(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCO2)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c1-7(11(18)16-5-12(13,14)15)17-8-2-3-9-10(4-8)20-6-19-9/h2-4,7,17H,5-6H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyWQRXOBZLXQGCFT-ZETCQYMHSA-N
MW290.24 g/mol
LogP1.89
Rot. Bonds4

About (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 40940064) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID40940064
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCO2)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c1-7(11(18)16-5-12(13,14)15)17-8-2-3-9-10(4-8)20-6-19-9/h2-4,7,17H,5-6H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyWQRXOBZLXQGCFT-ZETCQYMHSA-N
XLogP1.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
(2R)-2-(3,5-dimethylanilino)-N-(2,2,2-trifluoroethyl)propanamide
CID 39912363
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 4780583
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51242253
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide
CID 2652780
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide (CID 40940064) is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1ccc2c(c1)OCO2)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is WQRXOBZLXQGCFT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-7(11(18)16-5-12(13,14)15)17-8-2-3-9-10(4-8)20-6-19-9/h2-4,7,17H,5-6H2,1H3,(H,16,18)/t7-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 290.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 40940064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).