3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine

C16H15ClF3NOS — CID 159934092

IUPAC3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine
SMILESC=C1C(Cl)=CC=C(c2ccc(OCSC)cc2F)N1CC(F)F
InChIInChI=1S/C16H15ClF3NOS/c1-10-13(17)5-6-15(21(10)8-16(19)20)12-4-3-11(7-14(12)18)22-9-23-2/h3-7,16H,1,8-9H2,2H3
InChIKeyQAHFTRSSQZABIZ-UHFFFAOYSA-N
MW361.82 g/mol
LogP5.08
Rot. Bonds6

About 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine

3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine (PubChem CID 159934092) has the molecular formula C16H15ClF3NOS and a molecular weight of 361.82 g/mol. Its IUPAC name is 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine.

Molecular Properties

Compound Name3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine
PubChem CID159934092
Molecular FormulaC16H15ClF3NOS
Molecular Weight361.82 g/mol
Exact Mass361.05
IUPAC Name3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine
SMILESC=C1C(Cl)=CC=C(c2ccc(OCSC)cc2F)N1CC(F)F
InChIInChI=1S/C16H15ClF3NOS/c1-10-13(17)5-6-15(21(10)8-16(19)20)12-4-3-11(7-14(12)18)22-9-23-2/h3-7,16H,1,8-9H2,2H3
InChIKeyQAHFTRSSQZABIZ-UHFFFAOYSA-N
XLogP5.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.82
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(2-methoxyethoxy)phenyl]-2-methylidenepyridine
CID 161316717
3-chloro-1-ethyl-6-[2-fluoro-4-(2-methoxyethoxy)phenyl]-2-methylidenepyridine
CID 159372256
3-chloro-1-(2,2-difluoroethyl)-6-(4-methoxyphenyl)-2-methylidenepyridine
CID 147986146
5-chloro-1-(2,2-difluoroethyl)-2-[2-fluoro-4-(2-methoxyethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 161316716
5-chloro-2-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-(2,2-difluoroethyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 157452947
4-[5-chloro-1-(2,2-difluoroethyl)-6-methylidene-2-pyridinyl]benzonitrile
CID 160643533
1-(2,2-difluoroethyl)-2-(2-fluoro-4-prop-2-enoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158191537
1-ethyl-6-(2-fluoro-4-prop-2-enoxyphenyl)-3-methyl-2-methylidenepyridine
CID 159262861
3-bromo-1-(2,2-difluoroethyl)-6-[2-methyl-4-(methylsulfanylmethoxy)phenyl]-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451132
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one
CID 153451782
1-(2,2-difluoroethyl)-2-(2-fluoro-4-methoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159145703
5-chloro-2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-1-(2,2-difluoroethyl)-6-methylidene-3-phenylpyridine;ethane
CID 160904167

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine?
The IUPAC name of 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine (CID 159934092) is 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine.
What is the SMILES notation for 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine?
The canonical SMILES for 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine is C=C1C(Cl)=CC=C(c2ccc(OCSC)cc2F)N1CC(F)F.
What is the InChIKey of 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine?
The InChIKey is QAHFTRSSQZABIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NOS/c1-10-13(17)5-6-15(21(10)8-16(19)20)12-4-3-11(7-14(12)18)22-9-23-2/h3-7,16H,1,8-9H2,2H3.
What are the key properties of 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine?
3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine has a molecular weight of 361.82 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine is sourced from PubChem (CID 159934092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).