2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline

C15H15F3N4O2 — CID 50853703

IUPAC2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESCC(C)n1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15F3N4O2/c1-10(2)21-6-5-11(9-21)8-19-20-13-4-3-12(15(16,17)18)7-14(13)22(23)24/h3-10,20H,1-2H3/b19-8+
InChIKeyTUTLNKHCOGHCFA-UFWORHAWSA-N
MW340.31 g/mol
LogP4.44
Rot. Bonds5

About 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline

2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 50853703) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID50853703
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESCC(C)n1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15F3N4O2/c1-10(2)21-6-5-11(9-21)8-19-20-13-4-3-12(15(16,17)18)7-14(13)22(23)24/h3-10,20H,1-2H3/b19-8+
InChIKeyTUTLNKHCOGHCFA-UFWORHAWSA-N
XLogP4.44
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.44
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-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
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
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6241015
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine
CID 50853900
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126082313
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 5175098
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline (CID 50853703) is 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline is CC(C)n1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is TUTLNKHCOGHCFA-UFWORHAWSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-10(2)21-6-5-11(9-21)8-19-20-13-4-3-12(15(16,17)18)7-14(13)22(23)24/h3-10,20H,1-2H3/b19-8+.
What are the key properties of 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline?
2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 340.31 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 50853703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).