2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine

C21H16F4INO — CID 161271844

IUPAC2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine
SMILESC=C1C(I)=CC(c2ccccc2)=C(c2c(F)cc(OCC(F)F)cc2F)N1C
InChIInChI=1S/C21H16F4INO/c1-12-18(26)10-15(13-6-4-3-5-7-13)21(27(12)2)20-16(22)8-14(9-17(20)23)28-11-19(24)25/h3-10,19H,1,11H2,2H3
InChIKeyMDKWYYAEAKRMBA-UHFFFAOYSA-N
MW501.26 g/mol
LogP6.26
Rot. Bonds5

About 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine

2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine (PubChem CID 161271844) has the molecular formula C21H16F4INO and a molecular weight of 501.26 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine
PubChem CID161271844
Molecular FormulaC21H16F4INO
Molecular Weight501.26 g/mol
Exact Mass501.02
IUPAC Name2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine
SMILESC=C1C(I)=CC(c2ccccc2)=C(c2c(F)cc(OCC(F)F)cc2F)N1C
InChIInChI=1S/C21H16F4INO/c1-12-18(26)10-15(13-6-4-3-5-7-13)21(27(12)2)20-16(22)8-14(9-17(20)23)28-11-19(24)25/h3-10,19H,1,11H2,2H3
InChIKeyMDKWYYAEAKRMBA-UHFFFAOYSA-N
XLogP6.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.26
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-1-methyl-6-methylidene-3-phenylpyridine;ethane
CID 162109193
5-chloro-2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-1-(2,2-difluoroethyl)-6-methylidene-3-phenylpyridine;ethane
CID 160904167
5-bromo-2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-1-ethyl-6-methylidene-3-phenylpyridine
CID 158766166
1-(2,2-difluoroethyl)-2-(2,6-difluorophenyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane
CID 157458491
1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine
CID 161274694
2-(4-chloro-2,6-difluorophenyl)-5-fluoro-1-methyl-6-methylidene-3-phenylpyridine
CID 158300340
5-chloro-1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-6-methylidene-3-phenylpyridine;ethane
CID 158999481
5-bromo-2-(4-ethoxy-2,6-difluorophenyl)-1-ethyl-6-methylidene-3-phenylpyridine;ethane
CID 158063386
2-(4-bromo-2,6-difluorophenyl)-1,5-dimethyl-6-methylidene-3-phenylpyridine;ethane
CID 159359800
1-(2,2-difluoroethyl)-2-[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-6-methylidene-3-phenylpyridine;ethane
CID 159258863
6-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-3-iodo-2-methylidene-5-phenyl-3,4-dihydro-1H-pyridine;ethane
CID 159605104
1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-methyl-6-methylidene-3-phenylpyridine;ethane
CID 162187456

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine?
The IUPAC name of 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine (CID 161271844) is 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine.
What is the SMILES notation for 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine?
The canonical SMILES for 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine is C=C1C(I)=CC(c2ccccc2)=C(c2c(F)cc(OCC(F)F)cc2F)N1C.
What is the InChIKey of 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine?
The InChIKey is MDKWYYAEAKRMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4INO/c1-12-18(26)10-15(13-6-4-3-5-7-13)21(27(12)2)20-16(22)8-14(9-17(20)23)28-11-19(24)25/h3-10,19H,1,11H2,2H3.
What are the key properties of 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine?
2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine has a molecular weight of 501.26 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethoxy)-2,6-difluorophenyl]-5-iodo-1-methyl-6-methylidene-3-phenylpyridine is sourced from PubChem (CID 161271844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).