4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol

C15H11F3N4O5 — CID 4083422

IUPAC4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C15H11F3N4O5/c1-8(9-2-4-11(23)5-3-9)19-20-14-12(21(24)25)6-10(15(16,17)18)7-13(14)22(26)27/h2-7,20,23H,1H3
InChIKeyWDPXRLLVCSELFO-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.06
Rot. Bonds5

About 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol

4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol (PubChem CID 4083422) has the molecular formula C15H11F3N4O5 and a molecular weight of 384.27 g/mol. Its IUPAC name is 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
PubChem CID4083422
Molecular FormulaC15H11F3N4O5
Molecular Weight384.27 g/mol
Exact Mass384.07
IUPAC Name4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C15H11F3N4O5/c1-8(9-2-4-11(23)5-3-9)19-20-14-12(21(24)25)6-10(15(16,17)18)7-13(14)22(26)27/h2-7,20,23H,1H3
InChIKeyWDPXRLLVCSELFO-UHFFFAOYSA-N
XLogP4.06
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline
CID 4598117
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
CID 9012399
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 6296979
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3949220
N-[(E)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 18269652
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol (CID 4083422) is 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol is CC(=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
The InChIKey is WDPXRLLVCSELFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O5/c1-8(9-2-4-11(23)5-3-9)19-20-14-12(21(24)25)6-10(15(16,17)18)7-13(14)22(26)27/h2-7,20,23H,1H3.
What are the key properties of 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol has a molecular weight of 384.27 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 4083422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).