1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene

C16H13F4NO2S — CID 68659329

IUPAC1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene
SMILESCCCSc1cc(-c2ccc(C(F)(F)F)cc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13F4NO2S/c1-2-7-24-15-8-12(13(17)9-14(15)21(22)23)10-3-5-11(6-4-10)16(18,19)20/h3-6,8-9H,2,7H2,1H3
InChIKeyCMTYPFNYIOIBMR-UHFFFAOYSA-N
MW359.34 g/mol
LogP5.92
Rot. Bonds5

About 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene

1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 68659329) has the molecular formula C16H13F4NO2S and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene
PubChem CID68659329
Molecular FormulaC16H13F4NO2S
Molecular Weight359.34 g/mol
Exact Mass359.06
IUPAC Name1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene
SMILESCCCSc1cc(-c2ccc(C(F)(F)F)cc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13F4NO2S/c1-2-7-24-15-8-12(13(17)9-14(15)21(22)23)10-3-5-11(6-4-10)16(18,19)20/h3-6,8-9H,2,7H2,1H3
InChIKeyCMTYPFNYIOIBMR-UHFFFAOYSA-N
XLogP5.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.34
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene (CID 68659329) is 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene is CCCSc1cc(-c2ccc(C(F)(F)F)cc2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is CMTYPFNYIOIBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO2S/c1-2-7-24-15-8-12(13(17)9-14(15)21(22)23)10-3-5-11(6-4-10)16(18,19)20/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene?
1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 359.34 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-nitro-4-propylsulfanyl-2-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 68659329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).