N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide

C20H14F3N3O4 — CID 21211166

IUPACN-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H14F3N3O4/c1-12-5-6-15(26(28)29)10-17(12)18-8-7-16(30-18)11-24-25-19(27)13-3-2-4-14(9-13)20(21,22)23/h2-11H,1H3,(H,25,27)/b24-11+
InChIKeyCHSTYCDUQSGSKY-BHGWPJFGSA-N
MW417.34 g/mol
LogP4.95
Rot. Bonds5

About N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide

N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 21211166) has the molecular formula C20H14F3N3O4 and a molecular weight of 417.34 g/mol. Its IUPAC name is N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID21211166
Molecular FormulaC20H14F3N3O4
Molecular Weight417.34 g/mol
Exact Mass417.09
IUPAC NameN-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H14F3N3O4/c1-12-5-6-15(26(28)29)10-17(12)18-8-7-16(30-18)11-24-25-19(27)13-3-2-4-14(9-13)20(21,22)23/h2-11H,1H3,(H,25,27)/b24-11+
InChIKeyCHSTYCDUQSGSKY-BHGWPJFGSA-N
XLogP4.95
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6293347
3-nitro-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6882593
2-methoxy-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6298177
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
CID 6154396
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
(2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide
CID 7275614
N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 39428454
3-acetamido-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 4316328
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876252
N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5455678

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide (CID 21211166) is N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is CHSTYCDUQSGSKY-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H14F3N3O4/c1-12-5-6-15(26(28)29)10-17(12)18-8-7-16(30-18)11-24-25-19(27)13-3-2-4-14(9-13)20(21,22)23/h2-11H,1H3,(H,25,27)/b24-11+.
What are the key properties of N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 417.34 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 21211166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).