(E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine

C15H16F3N5O2 — CID 25055692

IUPAC(E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3N5O2/c16-15(17,18)12-2-4-13(5-3-12)21-14(10-23(24)25)20-6-1-8-22-9-7-19-11-22/h2-5,7,9-11,20-21H,1,6,8H2/b14-10+
InChIKeyFICHGENUBRNSQB-GXDHUFHOSA-N
MW355.32 g/mol
LogP3.07
Rot. Bonds8

About (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine

(E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine (PubChem CID 25055692) has the molecular formula C15H16F3N5O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
PubChem CID25055692
Molecular FormulaC15H16F3N5O2
Molecular Weight355.32 g/mol
Exact Mass355.13
IUPAC Name(E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3N5O2/c16-15(17,18)12-2-4-13(5-3-12)21-14(10-23(24)25)20-6-1-8-22-9-7-19-11-22/h2-5,7,9-11,20-21H,1,6,8H2/b14-10+
InChIKeyFICHGENUBRNSQB-GXDHUFHOSA-N
XLogP3.07
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The IUPAC name of (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine (CID 25055692) is (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The canonical SMILES for (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine is O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The InChIKey is FICHGENUBRNSQB-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H16F3N5O2/c16-15(17,18)12-2-4-13(5-3-12)21-14(10-23(24)25)20-6-1-8-22-9-7-19-11-22/h2-5,7,9-11,20-21H,1,6,8H2/b14-10+.
What are the key properties of (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine?
(E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine has a molecular weight of 355.32 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine is sourced from PubChem (CID 25055692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).