4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene

C10H9ClF3NO2S — CID 118849228

IUPAC4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(CCCCl)cc1SC(F)(F)F
InChIInChI=1S/C10H9ClF3NO2S/c11-5-1-2-7-3-4-8(15(16)17)9(6-7)18-10(12,13)14/h3-4,6H,1-2,5H2
InChIKeyCGAOYRDXUMNAIA-UHFFFAOYSA-N
MW299.70 g/mol
LogP4.38
Rot. Bonds5

About 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene

4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene (PubChem CID 118849228) has the molecular formula C10H9ClF3NO2S and a molecular weight of 299.70 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene
PubChem CID118849228
Molecular FormulaC10H9ClF3NO2S
Molecular Weight299.70 g/mol
Exact Mass299.00
IUPAC Name4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(CCCCl)cc1SC(F)(F)F
InChIInChI=1S/C10H9ClF3NO2S/c11-5-1-2-7-3-4-8(15(16)17)9(6-7)18-10(12,13)14/h3-4,6H,1-2,5H2
InChIKeyCGAOYRDXUMNAIA-UHFFFAOYSA-N
XLogP4.38
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
CID 118813236
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
4-ethyl-2-methylsulfanyl-1-nitrobenzene
CID 91881019
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 134628653
4-(3-bromopropyl)-1-fluoro-2-(trifluoromethylsulfanyl)benzene
CID 166641369
2,3-dimethyl-N-[4-nitro-3-(trifluoromethylsulfanyl)phenyl]pentanamide
CID 21312324
2-bromo-4-nitro-5-(trifluoromethylsulfanyl)pyridine
CID 119013174
1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836748
1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene
CID 118835812
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene
CID 134615627

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene (CID 118849228) is 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene is O=[N+]([O-])c1ccc(CCCCl)cc1SC(F)(F)F.
What is the InChIKey of 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is CGAOYRDXUMNAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2S/c11-5-1-2-7-3-4-8(15(16)17)9(6-7)18-10(12,13)14/h3-4,6H,1-2,5H2.
What are the key properties of 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene?
4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 299.70 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118849228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).