N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

C19H15F3N2O5 — CID 55739206

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(NC(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C19H15F3N2O5/c1-11(17-8-12-4-2-3-5-16(12)29-17)23-18(25)14-9-13(28-10-19(20,21)22)6-7-15(14)24(26)27/h2-9,11H,10H2,1H3,(H,23,25)
InChIKeyDTFSVKRCVSSVLC-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.77
Rot. Bonds6

About N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55739206) has the molecular formula C19H15F3N2O5 and a molecular weight of 408.33 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55739206
Molecular FormulaC19H15F3N2O5
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(NC(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C19H15F3N2O5/c1-11(17-8-12-4-2-3-5-16(12)29-17)23-18(25)14-9-13(28-10-19(20,21)22)6-7-15(14)24(26)27/h2-9,11H,10H2,1H3,(H,23,25)
InChIKeyDTFSVKRCVSSVLC-UHFFFAOYSA-N
XLogP4.77
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.77
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-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-2-nitrobenzamide
CID 9365928
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 9366048
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 17493309
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
(2R)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 38929440
(2R)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 38929442
N-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008411
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
N-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-nitrobenzamide
CID 9194067
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 9194058

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (CID 55739206) is N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is CC(NC(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is DTFSVKRCVSSVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O5/c1-11(17-8-12-4-2-3-5-16(12)29-17)23-18(25)14-9-13(28-10-19(20,21)22)6-7-15(14)24(26)27/h2-9,11H,10H2,1H3,(H,23,25).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 408.33 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55739206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).