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

C13H14F3N3O2 — CID 143371198

IUPACethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
SMILESCC.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8F3N3O2.C2H6/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-2/h2-6H,1H3;1-2H3
InChIKeyDLNIZFQYFUGICJ-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.13
Rot. Bonds2

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

ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole (PubChem CID 143371198) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Nameethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
PubChem CID143371198
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Nameethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
SMILESCC.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8F3N3O2.C2H6/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-2/h2-6H,1H3;1-2H3
InChIKeyDLNIZFQYFUGICJ-UHFFFAOYSA-N
XLogP4.13
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.13
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-nitrophenethyl)-1H-imidazole
CID 3317166
1-(4-Nitrobenzyl)-1H-imidazole
CID 585819
2-Ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium
CID 139597704
Benzyl-methyl-[4-methyl-6-(2-methyl-imidazol-1-yl)-5-nitro-pyrimidin-2-yl]-amine
CID 488920
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 9865297
3-(3-Nitrophenyl)imidazo[1,5-a]pyridine
CID 722311
N-[(3,4-difluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728888
N-[(2,5-difluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728891
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

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole (CID 143371198) is ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole is CC.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.
What is the InChIKey of ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
The InChIKey is DLNIZFQYFUGICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C2H6/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-2/h2-6H,1H3;1-2H3.
What are the key properties of ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole has a molecular weight of 301.27 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 143371198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).