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

C15H11F3N4O5 — CID 135720020

IUPAC4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1c([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/b19-8+
InChIKeyWDPXRLLVCSELFO-UFWORHAWSA-N
MW384.27 g/mol
LogP4.06
Rot. Bonds5

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

4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol (PubChem CID 135720020) has the molecular formula C15H11F3N4O5 and a molecular weight of 384.27 g/mol. Its IUPAC name is 4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
PubChem CID135720020
Molecular FormulaC15H11F3N4O5
Molecular Weight384.27 g/mol
Exact Mass384.07
IUPAC Name4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1c([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/b19-8+
InChIKeyWDPXRLLVCSELFO-UFWORHAWSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol (CID 135720020) is 4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
The InChIKey is WDPXRLLVCSELFO-UFWORHAWSA-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/b19-8+.
What are the key properties of 4-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol?
4-[(E)-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-[(E)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135720020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).