4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane

C14H16F3N3O2 — CID 143371203

IUPAC4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane
SMILESCCC.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8F3N3O2.C3H8/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-3-2/h2-6H,1H3;3H2,1-2H3
InChIKeyKSHFNLKSKYALAG-UHFFFAOYSA-N
MW315.30 g/mol
LogP4.52
Rot. Bonds2

About 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane

4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane (PubChem CID 143371203) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane.

Molecular Properties

Compound Name4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane
PubChem CID143371203
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane
SMILESCCC.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8F3N3O2.C3H8/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-3-2/h2-6H,1H3;3H2,1-2H3
InChIKeyKSHFNLKSKYALAG-UHFFFAOYSA-N
XLogP4.52
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
CID 12002825
1H-Benzimidazole, 2-ethyl-7-nitro-1-propyl-5-(trifluoromethyl)-
CID 93304
1-(4-Nitrobenzyl)-1H-imidazole
CID 585819
Benzyl-methyl-[4-methyl-6-(2-methyl-imidazol-1-yl)-5-nitro-pyrimidin-2-yl]-amine
CID 488920
4-nitro-1-{4-(trifluoromethyl)phenyl}-1H-imidazole
CID 53231650
N-benzyl-4-ethyl-N-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
CID 9798591
(E)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 25054187
(E)-1-N-(3-imidazol-1-ylpropyl)-2-nitro-1-N'-[4-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 25055692
N-methyl-4-nitro-2-(4-(4-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)aniline
CID 91826088
4-methyl-1-(3-nitro-5-(trifluoromethyl)phenyl)-1H-imidazole
CID 17748206
1-(3-Trifluoromethylphenyl)imidazole
CID 141197
2-Methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]imidazole
CID 4298999

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane?
The IUPAC name of 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane (CID 143371203) is 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane.
What is the SMILES notation for 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane?
The canonical SMILES for 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane is CCC.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane?
The InChIKey is KSHFNLKSKYALAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C3H8/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-3-2/h2-6H,1H3;3H2,1-2H3.
What are the key properties of 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane?
4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane has a molecular weight of 315.30 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane is sourced from PubChem (CID 143371203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).