2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine

C21H21F2N3O — CID 135246520

IUPAC2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine
SMILESCCc1ccc(CC)c(-c2cccnc2Oc2ccc(C(C)(F)F)nc2)n1
InChIInChI=1S/C21H21F2N3O/c1-4-14-8-9-15(5-2)26-19(14)17-7-6-12-24-20(17)27-16-10-11-18(25-13-16)21(3,22)23/h6-13H,4-5H2,1-3H3
InChIKeyLIUBDCLZGDNUFY-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.57
Rot. Bonds6

About 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine

2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine (PubChem CID 135246520) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine.

Molecular Properties

Compound Name2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine
PubChem CID135246520
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine
SMILESCCc1ccc(CC)c(-c2cccnc2Oc2ccc(C(C)(F)F)nc2)n1
InChIInChI=1S/C21H21F2N3O/c1-4-14-8-9-15(5-2)26-19(14)17-7-6-12-24-20(17)27-16-10-11-18(25-13-16)21(3,22)23/h6-13H,4-5H2,1-3H3
InChIKeyLIUBDCLZGDNUFY-UHFFFAOYSA-N
XLogP5.57
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine?
The IUPAC name of 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine (CID 135246520) is 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine.
What is the SMILES notation for 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine?
The canonical SMILES for 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine is CCc1ccc(CC)c(-c2cccnc2Oc2ccc(C(C)(F)F)nc2)n1.
What is the InChIKey of 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine?
The InChIKey is LIUBDCLZGDNUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-4-14-8-9-15(5-2)26-19(14)17-7-6-12-24-20(17)27-16-10-11-18(25-13-16)21(3,22)23/h6-13H,4-5H2,1-3H3.
What are the key properties of 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine?
2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine has a molecular weight of 369.42 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-pyridinyl]-3,6-diethylpyridine is sourced from PubChem (CID 135246520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).