1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene

C11H10F3NO2 — CID 66719871

IUPAC1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1ccc(C)c([N+](=O)[O-])c1C)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-6-4-5-9(8(3)11(12,13)14)7(2)10(6)15(16)17/h4-5H,3H2,1-2H3
InChIKeyAMPOZFIMWVAUHI-UHFFFAOYSA-N
MW245.20 g/mol
LogP3.79
Rot. Bonds2

About 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene

1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene (PubChem CID 66719871) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
PubChem CID66719871
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1ccc(C)c([N+](=O)[O-])c1C)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-6-4-5-9(8(3)11(12,13)14)7(2)10(6)15(16)17/h4-5H,3H2,1-2H3
InChIKeyAMPOZFIMWVAUHI-UHFFFAOYSA-N
XLogP3.79
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,2,4-trimethyl-3-nitrobenzamide
CID 168944532
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
CID 174554770
3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 131370733
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
4-fluoro-2-methyl-3-nitrobenzoyl chloride
CID 131056028
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853
2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid
CID 67598008
1,2-dimethyl-3-nitro-4-(trifluoromethylsulfanyl)benzene
CID 135743487

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The IUPAC name of 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene (CID 66719871) is 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene.
What is the SMILES notation for 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The canonical SMILES for 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene is C=C(c1ccc(C)c([N+](=O)[O-])c1C)C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The InChIKey is AMPOZFIMWVAUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-6-4-5-9(8(3)11(12,13)14)7(2)10(6)15(16)17/h4-5H,3H2,1-2H3.
What are the key properties of 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene has a molecular weight of 245.20 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene is sourced from PubChem (CID 66719871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).