3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

C22H20F6N4O2 — CID 56851310

IUPAC3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESO=[N+]([O-])c1nccn1CCCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N4O2/c23-21(24,25)18-6-1-4-16(12-18)14-30(9-3-10-31-11-8-29-20(31)32(33)34)15-17-5-2-7-19(13-17)22(26,27)28/h1-2,4-8,11-13H,3,9-10,14-15H2
InChIKeyDWPLDJJUQPADBR-UHFFFAOYSA-N
MW486.42 g/mol
LogP5.92
Rot. Bonds9

About 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 56851310) has the molecular formula C22H20F6N4O2 and a molecular weight of 486.42 g/mol. Its IUPAC name is 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID56851310
Molecular FormulaC22H20F6N4O2
Molecular Weight486.42 g/mol
Exact Mass486.15
IUPAC Name3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESO=[N+]([O-])c1nccn1CCCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N4O2/c23-21(24,25)18-6-1-4-16(12-18)14-30(9-3-10-31-11-8-29-20(31)32(33)34)15-17-5-2-7-19(13-17)22(26,27)28/h1-2,4-8,11-13H,3,9-10,14-15H2
InChIKeyDWPLDJJUQPADBR-UHFFFAOYSA-N
XLogP5.92
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 56851310) is 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is O=[N+]([O-])c1nccn1CCCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is DWPLDJJUQPADBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O2/c23-21(24,25)18-6-1-4-16(12-18)14-30(9-3-10-31-11-8-29-20(31)32(33)34)15-17-5-2-7-19(13-17)22(26,27)28/h1-2,4-8,11-13H,3,9-10,14-15H2.
What are the key properties of 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 486.42 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroimidazol-1-yl)-N,N-bis[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 56851310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).