2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide

C16H13F3N2O3 — CID 4780583

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H13F3N2O3/c1-8(20-9-2-5-12-13(6-9)24-7-23-12)16(22)21-11-4-3-10(17)14(18)15(11)19/h2-6,8,20H,7H2,1H3,(H,21,22)
InChIKeyQKZFBEZJHYGMBY-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.27
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide

2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 4780583) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID4780583
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H13F3N2O3/c1-8(20-9-2-5-12-13(6-9)24-7-23-12)16(22)21-11-4-3-10(17)14(18)15(11)19/h2-6,8,20H,7H2,1H3,(H,21,22)
InChIKeyQKZFBEZJHYGMBY-UHFFFAOYSA-N
XLogP3.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.27
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': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 4968842
2-(3,4-dimethoxyanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 78670468
(2R)-2-(4-methoxyanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 7928461
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 7775065
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide
CID 35994682
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242256
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 40940064
2-[(6-methoxy-3-pyridinyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 51113240
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide (CID 4780583) is 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide is CC(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is QKZFBEZJHYGMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-8(20-9-2-5-12-13(6-9)24-7-23-12)16(22)21-11-4-3-10(17)14(18)15(11)19/h2-6,8,20H,7H2,1H3,(H,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide?
2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 338.29 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 4780583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).