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

C16H12F3NO3 — CID 16574669

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3NO3/c17-10-3-4-11(16(19)15(10)18)20-14(21)6-2-9-1-5-12-13(7-9)23-8-22-12/h1,3-5,7H,2,6,8H2,(H,20,21)
InChIKeySEMGQBKUFCBMBF-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.40
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 16574669) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID16574669
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3NO3/c17-10-3-4-11(16(19)15(10)18)20-14(21)6-2-9-1-5-12-13(7-9)23-8-22-12/h1,3-5,7H,2,6,8H2,(H,20,21)
InChIKeySEMGQBKUFCBMBF-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2,4-dibromophenyl)propanamide
CID 16574686
N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide
CID 31967410
N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 48524539
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111843728
3-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]propanamide
CID 43068458
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide
CID 16574876
3-(1,3-benzodioxol-5-yl)-N-(2,6-diethylphenyl)propanamide
CID 16574716
3-pyridin-4-yl-N-(2,3,4-trifluorophenyl)propanamide
CID 110468478
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 51146117
3-(4-cyanophenyl)-N-(2,3,4-trifluorophenyl)propanamide
CID 41484942
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
N-(5-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17492812

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 16574669) is 3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide is O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is SEMGQBKUFCBMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-10-3-4-11(16(19)15(10)18)20-14(21)6-2-9-1-5-12-13(7-9)23-8-22-12/h1,3-5,7H,2,6,8H2,(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 323.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 16574669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).