N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline

C15H14F3N5O4 — CID 3973040

IUPACN-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1CC(F)(F)F
InChIInChI=1S/C15H14F3N5O4/c1-9-5-11(10(2)21(9)8-15(16,17)18)7-19-20-13-4-3-12(22(24)25)6-14(13)23(26)27/h3-7,20H,8H2,1-2H3
InChIKeyYKVZRTORKWTIFZ-UHFFFAOYSA-N
MW385.30 g/mol
LogP3.93
Rot. Bonds6

About N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline

N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 3973040) has the molecular formula C15H14F3N5O4 and a molecular weight of 385.30 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID3973040
Molecular FormulaC15H14F3N5O4
Molecular Weight385.30 g/mol
Exact Mass385.10
IUPAC NameN-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1CC(F)(F)F
InChIInChI=1S/C15H14F3N5O4/c1-9-5-11(10(2)21(9)8-15(16,17)18)7-19-20-13-4-3-12(22(24)25)6-14(13)23(26)27/h3-7,20H,8H2,1-2H3
InChIKeyYKVZRTORKWTIFZ-UHFFFAOYSA-N
XLogP3.93
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126071232
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 6301279
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 9217087
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126096443
N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline
CID 2752399
N-[(Z)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6282077
N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074798
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline (CID 3973040) is N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline is Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1CC(F)(F)F.
What is the InChIKey of N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is YKVZRTORKWTIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O4/c1-9-5-11(10(2)21(9)8-15(16,17)18)7-19-20-13-4-3-12(22(24)25)6-14(13)23(26)27/h3-7,20H,8H2,1-2H3.
What are the key properties of N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 385.30 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3973040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).