(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine

C16H18F3N5O2 — CID 25054187

IUPAC(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
SMILESCc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N5O2/c1-12-9-20-11-23(12)8-2-7-21-15(10-24(25)26)22-14-5-3-13(4-6-14)16(17,18)19/h3-6,9-11,21-22H,2,7-8H2,1H3/b15-10+
InChIKeyXJRNFGBWDPSCST-XNTDXEJSSA-N
MW369.35 g/mol
LogP3.38
Rot. Bonds8

About (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine

(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine (PubChem CID 25054187) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
PubChem CID25054187
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
SMILESCc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N5O2/c1-12-9-20-11-23(12)8-2-7-21-15(10-24(25)26)22-14-5-3-13(4-6-14)16(17,18)19/h3-6,9-11,21-22H,2,7-8H2,1H3/b15-10+
InChIKeyXJRNFGBWDPSCST-XNTDXEJSSA-N
XLogP3.38
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.38
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-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The IUPAC name of (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine (CID 25054187) is (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The canonical SMILES for (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine is Cc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The InChIKey is XJRNFGBWDPSCST-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-12-9-20-11-23(12)8-2-7-21-15(10-24(25)26)22-14-5-3-13(4-6-14)16(17,18)19/h3-6,9-11,21-22H,2,7-8H2,1H3/b15-10+.
What are the key properties of (E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine?
(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine has a molecular weight of 369.35 g/mol, XLogP of 3.38, 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-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine is sourced from PubChem (CID 25054187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).