4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile

C19H11F3N4O3 — CID 126101540

IUPAC4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C19H11F3N4O3/c20-19(21,22)14-5-7-16(17(9-14)26(27)28)25-24-11-15-6-8-18(29-15)13-3-1-12(10-23)2-4-13/h1-9,11,25H/b24-11-
InChIKeyHMMBSYLVZCSHDF-MYKKPKGFSA-N
MW400.32 g/mol
LogP5.19
Rot. Bonds5

About 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile

4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 126101540) has the molecular formula C19H11F3N4O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile
PubChem CID126101540
Molecular FormulaC19H11F3N4O3
Molecular Weight400.32 g/mol
Exact Mass400.08
IUPAC Name4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C19H11F3N4O3/c20-19(21,22)14-5-7-16(17(9-14)26(27)28)25-24-11-15-6-8-18(29-15)13-3-1-12(10-23)2-4-13/h1-9,11,25H/b24-11-
InChIKeyHMMBSYLVZCSHDF-MYKKPKGFSA-N
XLogP5.19
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113442
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 18280389
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
CID 3392623
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6241015
[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
CID 2804039
N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 5175098

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile (CID 126101540) is 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is HMMBSYLVZCSHDF-MYKKPKGFSA-N. The full InChI is InChI=1S/C19H11F3N4O3/c20-19(21,22)14-5-7-16(17(9-14)26(27)28)25-24-11-15-6-8-18(29-15)13-3-1-12(10-23)2-4-13/h1-9,11,25H/b24-11-.
What are the key properties of 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile?
4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 400.32 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126101540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).