2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide

C17H13F3N2O5 — CID 75450931

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)12-9-11(2-3-13(12)22(24)25)21-16(23)8-10-1-4-14-15(7-10)27-6-5-26-14/h1-4,7,9H,5-6,8H2,(H,21,23)
InChIKeyKGPHSOOJUWYSSD-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.57
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 75450931) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID75450931
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O5/c18-17(19,20)12-9-11(2-3-13(12)22(24)25)21-16(23)8-10-1-4-14-15(7-10)27-6-5-26-14/h1-4,7,9H,5-6,8H2,(H,21,23)
InChIKeyKGPHSOOJUWYSSD-UHFFFAOYSA-N
XLogP3.57
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
CID 20562784
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26954281
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 18076854
[2-(3-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655612
2-(4-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24689811
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide (CID 75450931) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KGPHSOOJUWYSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c18-17(19,20)12-9-11(2-3-13(12)22(24)25)21-16(23)8-10-1-4-14-15(7-10)27-6-5-26-14/h1-4,7,9H,5-6,8H2,(H,21,23).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 382.29 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 75450931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).