1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene

C10H10F3NO2 — CID 121234506

IUPAC1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCc1cc(C)c(C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO2/c1-5-4-6(2)9(14(15)16)7(3)8(5)10(11,12)13/h4H,1-3H3
InChIKeyAZQDIQXODCEXHS-UHFFFAOYSA-N
MW233.19 g/mol
LogP3.54
Rot. Bonds1

About 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene

1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 121234506) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID121234506
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCc1cc(C)c(C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H10F3NO2/c1-5-4-6(2)9(14(15)16)7(3)8(5)10(11,12)13/h4H,1-3H3
InChIKeyAZQDIQXODCEXHS-UHFFFAOYSA-N
XLogP3.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 53.54
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'}

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Related Compounds

1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
(2,4,6-trimethyl-3-nitrophenyl)hydrazine
CID 21431975
5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline
CID 87658759
[3-methyl-5-nitro-4-(trifluoromethyl)phenyl]methanol
CID 131328459
1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171026360
1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
4-(difluoromethyl)-5-methyl-3-nitro-2-(trifluoromethyl)pyridine
CID 118852057
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026
methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246292
5-hydroxy-8-methyl-7-nitro-6-(trifluoromethyl)-1H-1-benzazepine-2,3-dione
CID 54303178
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
2-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene (CID 121234506) is 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene is Cc1cc(C)c(C(F)(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is AZQDIQXODCEXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-5-4-6(2)9(14(15)16)7(3)8(5)10(11,12)13/h4H,1-3H3.
What are the key properties of 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene?
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 233.19 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 121234506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).