4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid

C17H15F3N2O6 — CID 162535158

IUPAC4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid
SMILESNC(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=C(O)CCOc1ccccc1
InChIInChI=1S/C9H10O3.C8H5F3N2O3/c10-9(11)6-7-12-8-4-2-1-3-5-8;9-8(10,11)5-3-4(7(12)14)1-2-6(5)13(15)16/h1-5H,6-7H2,(H,10,11);1-3H,(H2,12,14)
InChIKeyOTGARZDXBGXIAY-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.25
Rot. Bonds6

About 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid

4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid (PubChem CID 162535158) has the molecular formula C17H15F3N2O6 and a molecular weight of 400.31 g/mol. Its IUPAC name is 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid.

Molecular Properties

Compound Name4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid
PubChem CID162535158
Molecular FormulaC17H15F3N2O6
Molecular Weight400.31 g/mol
Exact Mass400.09
IUPAC Name4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid
SMILESNC(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=C(O)CCOc1ccccc1
InChIInChI=1S/C9H10O3.C8H5F3N2O3/c10-9(11)6-7-12-8-4-2-1-3-5-8;9-8(10,11)5-3-4(7(12)14)1-2-6(5)13(15)16/h1-5H,6-7H2,(H,10,11);1-3H,(H2,12,14)
InChIKeyOTGARZDXBGXIAY-UHFFFAOYSA-N
XLogP3.25
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
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

[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
3-phenoxypropyl 3-fluoro-4-nitrobenzoate
CID 56506305
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 9139932
(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
CID 24527021
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
CID 82991923
4-amino-3-(2-phenoxyethoxy)benzamide
CID 63356795
3-fluoro-4-nitrobenzamide
CID 11423967

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid?
The IUPAC name of 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid (CID 162535158) is 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid.
What is the SMILES notation for 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid?
The canonical SMILES for 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid is NC(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=C(O)CCOc1ccccc1.
What is the InChIKey of 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid?
The InChIKey is OTGARZDXBGXIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C8H5F3N2O3/c10-9(11)6-7-12-8-4-2-1-3-5-8;9-8(10,11)5-3-4(7(12)14)1-2-6(5)13(15)16/h1-5H,6-7H2,(H,10,11);1-3H,(H2,12,14).
What are the key properties of 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid?
4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid has a molecular weight of 400.31 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(trifluoromethyl)benzamide;3-phenoxypropanoic acid is sourced from PubChem (CID 162535158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).