N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline

C20H16ClF3N4O2 — CID 6161598

IUPACN-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline
SMILESCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C20H16ClF3N4O2/c1-12-9-14(13(2)27(12)19-6-4-3-5-17(19)21)11-25-26-18-8-7-15(28(29)30)10-16(18)20(22,23)24/h3-11,26H,1-2H3/b25-11-
InChIKeyMLPOOMPPWRKZNA-GATIEOLUSA-N
MW436.82 g/mol
LogP6.12
Rot. Bonds5

About N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline

N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 6161598) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline
PubChem CID6161598
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC NameN-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline
SMILESCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C20H16ClF3N4O2/c1-12-9-14(13(2)27(12)19-6-4-3-5-17(19)21)11-25-26-18-8-7-15(28(29)30)10-16(18)20(22,23)24/h3-11,26H,1-2H3/b25-11-
InChIKeyMLPOOMPPWRKZNA-GATIEOLUSA-N
XLogP6.12
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3306274
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126071232
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5201900
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099948
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126002183
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
N-(2-chlorophenyl)-N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]oxamide
CID 94836882
N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 3973040
4-methoxy-2-[[[4-nitro-2-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 4050395
N-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4313406
N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3285582
1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine
CID 19060129

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline (CID 6161598) is N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline is Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C)n1-c1ccccc1Cl.
What is the InChIKey of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is MLPOOMPPWRKZNA-GATIEOLUSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-12-9-14(13(2)27(12)19-6-4-3-5-17(19)21)11-25-26-18-8-7-15(28(29)30)10-16(18)20(22,23)24/h3-11,26H,1-2H3/b25-11-.
What are the key properties of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline?
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 436.82 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 6161598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).