2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine

C20H10F9NO — CID 90210819

IUPAC2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C20H10F9NO/c1-9-2-3-16(30-8-9)10-4-12(21)18(13(22)5-10)20(28,29)31-11-6-14(23)17(15(24)7-11)19(25,26)27/h2-8H,1H3
InChIKeyOYKOTZPTLMQTBZ-UHFFFAOYSA-N
MW451.29 g/mol
LogP6.76
Rot. Bonds4

About 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine

2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine (PubChem CID 90210819) has the molecular formula C20H10F9NO and a molecular weight of 451.29 g/mol. Its IUPAC name is 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
PubChem CID90210819
Molecular FormulaC20H10F9NO
Molecular Weight451.29 g/mol
Exact Mass451.06
IUPAC Name2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C20H10F9NO/c1-9-2-3-16(30-8-9)10-4-12(21)18(13(22)5-10)20(28,29)31-11-6-14(23)17(15(24)7-11)19(25,26)27/h2-8H,1H3
InChIKeyOYKOTZPTLMQTBZ-UHFFFAOYSA-N
XLogP6.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.29
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine?
The IUPAC name of 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine (CID 90210819) is 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine.
What is the SMILES notation for 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine?
The canonical SMILES for 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine is Cc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine?
The InChIKey is OYKOTZPTLMQTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F9NO/c1-9-2-3-16(30-8-9)10-4-12(21)18(13(22)5-10)20(28,29)31-11-6-14(23)17(15(24)7-11)19(25,26)27/h2-8H,1H3.
What are the key properties of 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine?
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine has a molecular weight of 451.29 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine is sourced from PubChem (CID 90210819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).