N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H17F2NO3 — CID 86925789

IUPACN-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17F2NO3/c1-11(14-10-13(19)4-5-15(14)20)21(2)18(22)12-3-6-16-17(9-12)24-8-7-23-16/h3-6,9-11H,7-8H2,1-2H3
InChIKeyJIRRWJNJHYSVQV-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.57
Rot. Bonds3

About N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 86925789) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID86925789
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC NameN-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17F2NO3/c1-11(14-10-13(19)4-5-15(14)20)21(2)18(22)12-3-6-16-17(9-12)24-8-7-23-16/h3-6,9-11H,7-8H2,1-2H3
InChIKeyJIRRWJNJHYSVQV-UHFFFAOYSA-N
XLogP3.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
CID 78852350
N-butan-2-yl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 121451464
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-4-(oxolan-2-ylmethoxy)benzamide
CID 86925767
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-4-methoxy-N-methyl-3-phenylbenzamide
CID 95068212
N-[1-(2,5-difluorophenyl)ethyl]-3-(methanesulfonamido)-N-methylbenzamide
CID 86925802
N-[1-(2,5-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62726518
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-3-(propan-2-ylcarbamoylamino)benzamide
CID 86980736
(2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61101642
N-[1-(2,5-difluorophenyl)ethyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 115645773
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62637683
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 86925789) is N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(c1cc(F)ccc1F)N(C)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JIRRWJNJHYSVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-11(14-10-13(19)4-5-15(14)20)21(2)18(22)12-3-6-16-17(9-12)24-8-7-23-16/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 333.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 86925789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).