N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide

C19H19F2NO3 — CID 9193516

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1cc(F)cc(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19F2NO3/c1-11(2)18(12-3-4-16-17(9-12)25-6-5-24-16)22-19(23)13-7-14(20)10-15(21)8-13/h3-4,7-11,18H,5-6H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyYTABAKOHWWLNPZ-SFHVURJKSA-N
MW347.36 g/mol
LogP3.86
Rot. Bonds4

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide (PubChem CID 9193516) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
PubChem CID9193516
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1cc(F)cc(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19F2NO3/c1-11(2)18(12-3-4-16-17(9-12)25-6-5-24-16)22-19(23)13-7-14(20)10-15(21)8-13/h3-4,7-11,18H,5-6H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyYTABAKOHWWLNPZ-SFHVURJKSA-N
XLogP3.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
3,5-diacetamido-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 39966484
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119691905
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-nitrobenzamide
CID 9258491
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193506
4-(acetamidomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 18086663
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 55387722
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41439599

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide (CID 9193516) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide is CC(C)[C@H](NC(=O)c1cc(F)cc(F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide?
The InChIKey is YTABAKOHWWLNPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-11(2)18(12-3-4-16-17(9-12)25-6-5-24-16)22-19(23)13-7-14(20)10-15(21)8-13/h3-4,7-11,18H,5-6H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide has a molecular weight of 347.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide is sourced from PubChem (CID 9193516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).