N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C18H10Cl2F3N3O3 — CID 126113442

IUPACN-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H10Cl2F3N3O3/c19-13-4-1-10(7-14(13)20)17-6-3-12(29-17)9-24-25-15-5-2-11(18(21,22)23)8-16(15)26(27)28/h1-9,25H/b24-9+
InChIKeyUZFWYVBZGNEYCS-PGGKNCGUSA-N
MW444.20 g/mol
LogP6.63
Rot. Bonds5

About N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126113442) has the molecular formula C18H10Cl2F3N3O3 and a molecular weight of 444.20 g/mol. Its IUPAC name is N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126113442
Molecular FormulaC18H10Cl2F3N3O3
Molecular Weight444.20 g/mol
Exact Mass443.01
IUPAC NameN-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H10Cl2F3N3O3/c19-13-4-1-10(7-14(13)20)17-6-3-12(29-17)9-24-25-15-5-2-11(18(21,22)23)8-16(15)26(27)28/h1-9,25H/b24-9+
InChIKeyUZFWYVBZGNEYCS-PGGKNCGUSA-N
XLogP6.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.20
LogP ≤ 56.63
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

4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile
CID 126101540
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
CID 3392623
4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 18280389
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
N-[(Z)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101344
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126115191
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
4-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245
N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126090826

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126113442) is N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is UZFWYVBZGNEYCS-PGGKNCGUSA-N. The full InChI is InChI=1S/C18H10Cl2F3N3O3/c19-13-4-1-10(7-14(13)20)17-6-3-12(29-17)9-24-25-15-5-2-11(18(21,22)23)8-16(15)26(27)28/h1-9,25H/b24-9+.
What are the key properties of N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 444.20 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126113442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).