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

C17H14F3NOS — CID 23195784

IUPAC3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine
SMILESCC1(C)C=C(c2cccnc2)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C17H14F3NOS/c1-16(2)9-14(11-4-3-7-21-10-11)13-8-12(23-17(18,19)20)5-6-15(13)22-16/h3-10H,1-2H3
InChIKeyAKYKZTLSJUWCKD-UHFFFAOYSA-N
MW337.37 g/mol
LogP5.30
Rot. Bonds2

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

3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine (PubChem CID 23195784) has the molecular formula C17H14F3NOS and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine.

Molecular Properties

Compound Name3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine
PubChem CID23195784
Molecular FormulaC17H14F3NOS
Molecular Weight337.37 g/mol
Exact Mass337.07
IUPAC Name3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine
SMILESCC1(C)C=C(c2cccnc2)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C17H14F3NOS/c1-16(2)9-14(11-4-3-7-21-10-11)13-8-12(23-17(18,19)20)5-6-15(13)22-16/h3-10H,1-2H3
InChIKeyAKYKZTLSJUWCKD-UHFFFAOYSA-N
XLogP5.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine?
The IUPAC name of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine (CID 23195784) is 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine.
What is the SMILES notation for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine?
The canonical SMILES for 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine is CC1(C)C=C(c2cccnc2)c2cc(SC(F)(F)F)ccc2O1.
What is the InChIKey of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine?
The InChIKey is AKYKZTLSJUWCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NOS/c1-16(2)9-14(11-4-3-7-21-10-11)13-8-12(23-17(18,19)20)5-6-15(13)22-16/h3-10H,1-2H3.
What are the key properties of 3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine?
3-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]pyridine has a molecular weight of 337.37 g/mol, XLogP of 5.30, 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]pyridine is sourced from PubChem (CID 23195784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).