1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone

C20H10ClF4NO3 — CID 58487120

IUPAC1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H10ClF4NO3/c21-13-8-19-18(28-20(24,25)29-19)7-11(13)10-4-5-16(26-9-10)17(27)6-12-14(22)2-1-3-15(12)23/h1-5,7-9H,6H2
InChIKeyCRAHDPNJXJSAKJ-UHFFFAOYSA-N
MW423.75 g/mol
LogP5.43
Rot. Bonds4

About 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone

1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone (PubChem CID 58487120) has the molecular formula C20H10ClF4NO3 and a molecular weight of 423.75 g/mol. Its IUPAC name is 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone
PubChem CID58487120
Molecular FormulaC20H10ClF4NO3
Molecular Weight423.75 g/mol
Exact Mass423.03
IUPAC Name1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H10ClF4NO3/c21-13-8-19-18(28-20(24,25)29-19)7-11(13)10-4-5-16(26-9-10)17(27)6-12-14(22)2-1-3-15(12)23/h1-5,7-9H,6H2
InChIKeyCRAHDPNJXJSAKJ-UHFFFAOYSA-N
XLogP5.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.75
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone (CID 58487120) is 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone is O=C(Cc1c(F)cccc1F)c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone?
The InChIKey is CRAHDPNJXJSAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF4NO3/c21-13-8-19-18(28-20(24,25)29-19)7-11(13)10-4-5-16(26-9-10)17(27)6-12-14(22)2-1-3-15(12)23/h1-5,7-9H,6H2.
What are the key properties of 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone?
1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone has a molecular weight of 423.75 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58487120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).