N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C19H21F3N4O3 — CID 9217087

IUPACN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H21F3N4O3/c1-12-8-14(13(2)25(12)11-16-4-3-7-29-16)10-23-24-17-6-5-15(19(20,21)22)9-18(17)26(27)28/h5-6,8-10,16,24H,3-4,7,11H2,1-2H3/b23-10-/t16-/m0/s1
InChIKeyVWDXHORVRKISEJ-CUOULEQJSA-N
MW410.40 g/mol
LogP4.66
Rot. Bonds6

About N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 9217087) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID9217087
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H21F3N4O3/c1-12-8-14(13(2)25(12)11-16-4-3-7-29-16)10-23-24-17-6-5-15(19(20,21)22)9-18(17)26(27)28/h5-6,8-10,16,24H,3-4,7,11H2,1-2H3/b23-10-/t16-/m0/s1
InChIKeyVWDXHORVRKISEJ-CUOULEQJSA-N
XLogP4.66
TPSA81.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.66
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-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126096443
N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074798
N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 3973040
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099948
ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126078666
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine
CID 9121737
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073398
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]cyclopropanecarboxamide
CID 9234360
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137129344
N'-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179995

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 9217087) is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is VWDXHORVRKISEJ-CUOULEQJSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-12-8-14(13(2)25(12)11-16-4-3-7-29-16)10-23-24-17-6-5-15(19(20,21)22)9-18(17)26(27)28/h5-6,8-10,16,24H,3-4,7,11H2,1-2H3/b23-10-/t16-/m0/s1.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 410.40 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 9217087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).