1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene

C8H5F4NO2S — CID 134630196

IUPAC1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(F)c([N+](=O)[O-])c(SC(F)(F)F)c1
InChIInChI=1S/C8H5F4NO2S/c1-4-2-5(9)7(13(14)15)6(3-4)16-8(10,11)12/h2-3H,1H3
InChIKeyGTPKMCLSGXNANM-UHFFFAOYSA-N
MW255.19 g/mol
LogP3.65
Rot. Bonds2

About 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene

1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene (PubChem CID 134630196) has the molecular formula C8H5F4NO2S and a molecular weight of 255.19 g/mol. Its IUPAC name is 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene
PubChem CID134630196
Molecular FormulaC8H5F4NO2S
Molecular Weight255.19 g/mol
Exact Mass255.00
IUPAC Name1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(F)c([N+](=O)[O-])c(SC(F)(F)F)c1
InChIInChI=1S/C8H5F4NO2S/c1-4-2-5(9)7(13(14)15)6(3-4)16-8(10,11)12/h2-3H,1H3
InChIKeyGTPKMCLSGXNANM-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
1,2-dimethyl-3-nitro-4-(trifluoromethylsulfanyl)benzene
CID 135743487
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
CID 62688959
1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
CID 130935670
1,2-difluoro-4-methyl-5-(trifluoromethylsulfanyl)benzene
CID 118805699
1,2-dichloro-5-methyl-3-(trifluoromethylsulfanyl)benzene
CID 130849779
1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821
1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118839921

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene (CID 134630196) is 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene is Cc1cc(F)c([N+](=O)[O-])c(SC(F)(F)F)c1.
What is the InChIKey of 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is GTPKMCLSGXNANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO2S/c1-4-2-5(9)7(13(14)15)6(3-4)16-8(10,11)12/h2-3H,1H3.
What are the key properties of 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene?
1-fluoro-5-methyl-2-nitro-3-(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 1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134630196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).