3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine

C13H13F3N4O2 — CID 34059052

IUPAC3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine
SMILESC[C@@H](Nc1c([N+](=O)[O-])ncn1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N4O2/c1-8(9-3-5-10(6-4-9)13(14,15)16)18-12-11(20(21)22)17-7-19(12)2/h3-8,18H,1-2H3/t8-/m1/s1
InChIKeyJBGZHAXDBDBMHF-MRVPVSSYSA-N
MW314.27 g/mol
LogP3.52
Rot. Bonds4

About 3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine

3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine (PubChem CID 34059052) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine.

Molecular Properties

Compound Name3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine
PubChem CID34059052
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine
SMILESC[C@@H](Nc1c([N+](=O)[O-])ncn1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N4O2/c1-8(9-3-5-10(6-4-9)13(14,15)16)18-12-11(20(21)22)17-7-19(12)2/h3-8,18H,1-2H3/t8-/m1/s1
InChIKeyJBGZHAXDBDBMHF-MRVPVSSYSA-N
XLogP3.52
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
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-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine?
The IUPAC name of 3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine (CID 34059052) is 3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine.
What is the SMILES notation for 3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine?
The canonical SMILES for 3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine is C[C@@H](Nc1c([N+](=O)[O-])ncn1C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine?
The InChIKey is JBGZHAXDBDBMHF-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-8(9-3-5-10(6-4-9)13(14,15)16)18-12-11(20(21)22)17-7-19(12)2/h3-8,18H,1-2H3/t8-/m1/s1.
What are the key properties of 3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine?
3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine has a molecular weight of 314.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine is sourced from PubChem (CID 34059052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).