2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene

C8H5F4NO2S — CID 134620279

IUPAC2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
SMILESCc1c(SC(F)(F)F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5F4NO2S/c1-4-6(16-8(10,11)12)3-2-5(7(4)9)13(14)15/h2-3H,1H3
InChIKeyUTDHOENGGJPQDI-UHFFFAOYSA-N
MW255.19 g/mol
LogP3.65
Rot. Bonds2

About 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene

2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene (PubChem CID 134620279) has the molecular formula C8H5F4NO2S and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
PubChem CID134620279
Molecular FormulaC8H5F4NO2S
Molecular Weight255.19 g/mol
Exact Mass255.00
IUPAC Name2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
SMILESCc1c(SC(F)(F)F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5F4NO2S/c1-4-6(16-8(10,11)12)3-2-5(7(4)9)13(14)15/h2-3H,1H3
InChIKeyUTDHOENGGJPQDI-UHFFFAOYSA-N
XLogP3.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene
CID 134615627
1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118841634
1,2-dimethyl-3-nitro-4-(trifluoromethylsulfanyl)benzene
CID 135743487
1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 135743542
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
CID 118819105
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
3-fluoro-N,N,2-trimethyl-4-nitroaniline
CID 130865181
1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene
CID 134630196
1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641629

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene (CID 134620279) is 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene is Cc1c(SC(F)(F)F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is UTDHOENGGJPQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO2S/c1-4-6(16-8(10,11)12)3-2-5(7(4)9)13(14)15/h2-3H,1H3.
What are the key properties of 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene?
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 255.19 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134620279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).