(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide

C16H20F3NO3 — CID 95778446

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide
SMILESCC[C@](C)(NC(=O)[C@H](C)c1ccc2c(c1)OCCO2)C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-4-15(3,16(17,18)19)20-14(21)10(2)11-5-6-12-13(9-11)23-8-7-22-12/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,21)/t10-,15+/m1/s1
InChIKeyWFJVWANPUOQRDS-BMIGLBTASA-N
MW331.33 g/mol
LogP3.41
Rot. Bonds4

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide (PubChem CID 95778446) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide
PubChem CID95778446
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide
SMILESCC[C@](C)(NC(=O)[C@H](C)c1ccc2c(c1)OCCO2)C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-4-15(3,16(17,18)19)20-14(21)10(2)11-5-6-12-13(9-11)23-8-7-22-12/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,21)/t10-,15+/m1/s1
InChIKeyWFJVWANPUOQRDS-BMIGLBTASA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
CID 86892024
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-2-(4-methylphenyl)propyl]propanamide
CID 86887892
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25222516
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
CID 86885856
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86885722
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methylbutan-2-ol
CID 65108517
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86960863
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
CID 103746683

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide (CID 95778446) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide is CC[C@](C)(NC(=O)[C@H](C)c1ccc2c(c1)OCCO2)C(F)(F)F.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide?
The InChIKey is WFJVWANPUOQRDS-BMIGLBTASA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-4-15(3,16(17,18)19)20-14(21)10(2)11-5-6-12-13(9-11)23-8-7-22-12/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,21)/t10-,15+/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide has a molecular weight of 331.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide is sourced from PubChem (CID 95778446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).