3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine

C17H13F4NOS — CID 23195786

IUPAC3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine
SMILESCC1(C)C=C(c2cccnc2F)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C17H13F4NOS/c1-16(2)9-13(11-4-3-7-22-15(11)18)12-8-10(24-17(19,20)21)5-6-14(12)23-16/h3-9H,1-2H3
InChIKeyTYHGIOSIVJTFJQ-UHFFFAOYSA-N
MW355.36 g/mol
LogP5.44
Rot. Bonds2

About 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine

3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine (PubChem CID 23195786) has the molecular formula C17H13F4NOS and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine.

Molecular Properties

Compound Name3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine
PubChem CID23195786
Molecular FormulaC17H13F4NOS
Molecular Weight355.36 g/mol
Exact Mass355.07
IUPAC Name3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine
SMILESCC1(C)C=C(c2cccnc2F)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C17H13F4NOS/c1-16(2)9-13(11-4-3-7-22-15(11)18)12-8-10(24-17(19,20)21)5-6-14(12)23-16/h3-9H,1-2H3
InChIKeyTYHGIOSIVJTFJQ-UHFFFAOYSA-N
XLogP5.44
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine?
The IUPAC name of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine (CID 23195786) is 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine.
What is the SMILES notation for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine?
The canonical SMILES for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine is CC1(C)C=C(c2cccnc2F)c2cc(SC(F)(F)F)ccc2O1.
What is the InChIKey of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine?
The InChIKey is TYHGIOSIVJTFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NOS/c1-16(2)9-13(11-4-3-7-22-15(11)18)12-8-10(24-17(19,20)21)5-6-14(12)23-16/h3-9H,1-2H3.
What are the key properties of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine?
3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine has a molecular weight of 355.36 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]-2-fluoropyridine is sourced from PubChem (CID 23195786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).