3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine

C14H10ClF4NOS — CID 57389161

IUPAC3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine
SMILESCSc1cncc(Cl)c1C(F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10ClF4NOS/c1-22-11-7-20-6-10(15)12(11)13(16)8-2-4-9(5-3-8)21-14(17,18)19/h2-7,13H,1H3
InChIKeyMEJZICAQCGAHAT-UHFFFAOYSA-N
MW351.75 g/mol
LogP5.41
Rot. Bonds4

About 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine

3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine (PubChem CID 57389161) has the molecular formula C14H10ClF4NOS and a molecular weight of 351.75 g/mol. Its IUPAC name is 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine.

Molecular Properties

Compound Name3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine
PubChem CID57389161
Molecular FormulaC14H10ClF4NOS
Molecular Weight351.75 g/mol
Exact Mass351.01
IUPAC Name3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine
SMILESCSc1cncc(Cl)c1C(F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10ClF4NOS/c1-22-11-7-20-6-10(15)12(11)13(16)8-2-4-9(5-3-8)21-14(17,18)19/h2-7,13H,1H3
InChIKeyMEJZICAQCGAHAT-UHFFFAOYSA-N
XLogP5.41
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.75
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine?
The IUPAC name of 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine (CID 57389161) is 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine.
What is the SMILES notation for 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine?
The canonical SMILES for 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine is CSc1cncc(Cl)c1C(F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine?
The InChIKey is MEJZICAQCGAHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4NOS/c1-22-11-7-20-6-10(15)12(11)13(16)8-2-4-9(5-3-8)21-14(17,18)19/h2-7,13H,1H3.
What are the key properties of 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine?
3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine has a molecular weight of 351.75 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine is sourced from PubChem (CID 57389161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).