1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene

C7H4F3NO2S — CID 12700918

IUPAC1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene
SMILESCSc1c(F)cc([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C7H4F3NO2S/c1-14-7-3(8)2-4(11(12)13)5(9)6(7)10/h2H,1H3
InChIKeyMKFRFPOTFGEOEG-UHFFFAOYSA-N
MW223.17 g/mol
LogP2.73
Rot. Bonds2

About 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene

1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene (PubChem CID 12700918) has the molecular formula C7H4F3NO2S and a molecular weight of 223.17 g/mol. Its IUPAC name is 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene.

Molecular Properties

Compound Name1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene
PubChem CID12700918
Molecular FormulaC7H4F3NO2S
Molecular Weight223.17 g/mol
Exact Mass222.99
IUPAC Name1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene
SMILESCSc1c(F)cc([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C7H4F3NO2S/c1-14-7-3(8)2-4(11(12)13)5(9)6(7)10/h2H,1H3
InChIKeyMKFRFPOTFGEOEG-UHFFFAOYSA-N
XLogP2.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2,3,4-trifluoro-5-nitrophenol
CID 131582853
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
3-bromo-1,4-difluoro-2-methoxy-5-nitrobenzene
CID 170624168
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
3,4-difluoro-2-methoxy-5-nitroaniline
CID 118913135
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
N-(2,3,4-trifluoro-5-nitrophenyl)acetamide
CID 156686573
2-fluoro-5-methyl-3-nitrobenzenethiol
CID 130883668
1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
CID 118815275
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene?
The IUPAC name of 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene (CID 12700918) is 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene.
What is the SMILES notation for 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene?
The canonical SMILES for 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene is CSc1c(F)cc([N+](=O)[O-])c(F)c1F.
What is the InChIKey of 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene?
The InChIKey is MKFRFPOTFGEOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2S/c1-14-7-3(8)2-4(11(12)13)5(9)6(7)10/h2H,1H3.
What are the key properties of 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene?
1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene has a molecular weight of 223.17 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trifluoro-2-methylsulfanyl-5-nitrobenzene is sourced from PubChem (CID 12700918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).