N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide

C18H17ClFNO3 — CID 4791813

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17ClFNO3/c1-21(11-13-14(19)3-2-4-15(13)20)18(22)10-12-5-6-16-17(9-12)24-8-7-23-16/h2-6,9H,7-8,10-11H2,1H3
InChIKeyBFJXPMVIXJJZEZ-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.45
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide (PubChem CID 4791813) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
PubChem CID4791813
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17ClFNO3/c1-21(11-13-14(19)3-2-4-15(13)20)18(22)10-12-5-6-16-17(9-12)24-8-7-23-16/h2-6,9H,7-8,10-11H2,1H3
InChIKeyBFJXPMVIXJJZEZ-UHFFFAOYSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide (CID 4791813) is N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide is CN(Cc1c(F)cccc1Cl)C(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide?
The InChIKey is BFJXPMVIXJJZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-21(11-13-14(19)3-2-4-15(13)20)18(22)10-12-5-6-16-17(9-12)24-8-7-23-16/h2-6,9H,7-8,10-11H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide has a molecular weight of 349.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide is sourced from PubChem (CID 4791813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).