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

C20H11ClF3NO3 — CID 58487007

IUPAC1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H11ClF3NO3/c21-14-9-19-18(27-20(23,24)28-19)8-13(14)12-5-6-16(25-10-12)17(26)7-11-3-1-2-4-15(11)22/h1-6,8-10H,7H2
InChIKeyIQYXTFJCTQQPQC-UHFFFAOYSA-N
MW405.76 g/mol
LogP5.29
Rot. Bonds4

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

1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone (PubChem CID 58487007) has the molecular formula C20H11ClF3NO3 and a molecular weight of 405.76 g/mol. Its IUPAC name is 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone
PubChem CID58487007
Molecular FormulaC20H11ClF3NO3
Molecular Weight405.76 g/mol
Exact Mass405.04
IUPAC Name1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H11ClF3NO3/c21-14-9-19-18(27-20(23,24)28-19)8-13(14)12-5-6-16(25-10-12)17(26)7-11-3-1-2-4-15(11)22/h1-6,8-10H,7H2
InChIKeyIQYXTFJCTQQPQC-UHFFFAOYSA-N
XLogP5.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.76
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone with MolForge

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Related Compounds

N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-pyridinecarbohydrazide
CID 5335030
Potassium 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-oxo-3-(pyridin-3-ylmethyl)quinoline-2-carboxylate
CID 44283731
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione
CID 90355198
(5R)-5-(1,3-benzodioxol-5-yl)-3-(6-chloro-3-pyridinyl)cyclohex-2-en-1-one
CID 44144046
(2-Chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
CID 10065038
(2,2-Difluoro-1,3-benzodioxol-5-yl)-isoquinolin-1-ylmethanone
CID 138975279
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-4-fluorobenzamide
CID 54576237
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-3-fluorobenzamide
CID 54576239
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-3-fluorobenzamide
CID 54577527
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2,6-difluorobenzamide
CID 54579087
2-chloro-N-(5-(6-chloro-2,2-difluorobenzo[d][1,3]dioxol-5-yl)pyridin-2-yl)benzamide
CID 54579312
N-(5-(6-chloro-2,2-difluorobenzo[d][1,3]dioxol-5-yl)pyridin-2-yl)-2-(trifluoromethyl)benzamide
CID 54579318

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-fluorophenyl)ethanone?
The IUPAC name of 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone (CID 58487007) is 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)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-fluorophenyl)ethanone?
The InChIKey is IQYXTFJCTQQPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3NO3/c21-14-9-19-18(27-20(23,24)28-19)8-13(14)12-5-6-16(25-10-12)17(26)7-11-3-1-2-4-15(11)22/h1-6,8-10H,7H2.
What are the key properties of 1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone?
1-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-(2-fluorophenyl)ethanone has a molecular weight of 405.76 g/mol, XLogP of 5.29, 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-fluorophenyl)ethanone is sourced from PubChem (CID 58487007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).