1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone

C20H20Cl2F2NO2+ — CID 159952741

IUPAC1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone
SMILESC[n+]1cc(Cl)c(CC(=O)c2ccc(CC(F)F)c(OCC3CC3)c2)c(Cl)c1
InChIInChI=1S/C20H20Cl2F2NO2/c1-25-9-16(21)15(17(22)10-25)8-18(26)13-4-5-14(7-20(23)24)19(6-13)27-11-12-2-3-12/h4-6,9-10,12,20H,2-3,7-8,11H2,1H3/q+1
InChIKeyWZLUESQBCWLAFT-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.84
Rot. Bonds8

About 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone

1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone (PubChem CID 159952741) has the molecular formula C20H20Cl2F2NO2+ and a molecular weight of 415.29 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone
PubChem CID159952741
Molecular FormulaC20H20Cl2F2NO2+
Molecular Weight415.29 g/mol
Exact Mass414.08
IUPAC Name1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone
SMILESC[n+]1cc(Cl)c(CC(=O)c2ccc(CC(F)F)c(OCC3CC3)c2)c(Cl)c1
InChIInChI=1S/C20H20Cl2F2NO2/c1-25-9-16(21)15(17(22)10-25)8-18(26)13-4-5-14(7-20(23)24)19(6-13)27-11-12-2-3-12/h4-6,9-10,12,20H,2-3,7-8,11H2,1H3/q+1
InChIKeyWZLUESQBCWLAFT-UHFFFAOYSA-N
XLogP4.84
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone (CID 159952741) is 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone is C[n+]1cc(Cl)c(CC(=O)c2ccc(CC(F)F)c(OCC3CC3)c2)c(Cl)c1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone?
The InChIKey is WZLUESQBCWLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F2NO2/c1-25-9-16(21)15(17(22)10-25)8-18(26)13-4-5-14(7-20(23)24)19(6-13)27-11-12-2-3-12/h4-6,9-10,12,20H,2-3,7-8,11H2,1H3/q+1.
What are the key properties of 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone?
1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone has a molecular weight of 415.29 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethyl)phenyl]-2-(3,5-dichloro-1-methylpyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 159952741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).