(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

C14H16F3NO4 — CID 26006861

IUPAC(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESC[C@](O)(CC(=O)NC[C@@H]1COc2ccccc2O1)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-13(20,14(15,16)17)6-12(19)18-7-9-8-21-10-4-2-3-5-11(10)22-9/h2-5,9,20H,6-8H2,1H3,(H,18,19)/t9-,13+/m1/s1
InChIKeyPCHWTFSXLJZEIL-RNCFNFMXSA-N
MW319.28 g/mol
LogP1.65
Rot. Bonds4

About (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (PubChem CID 26006861) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
PubChem CID26006861
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESC[C@](O)(CC(=O)NC[C@@H]1COc2ccccc2O1)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-13(20,14(15,16)17)6-12(19)18-7-9-8-21-10-4-2-3-5-11(10)22-9/h2-5,9,20H,6-8H2,1H3,(H,18,19)/t9-,13+/m1/s1
InChIKeyPCHWTFSXLJZEIL-RNCFNFMXSA-N
XLogP1.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793283
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691
tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
CID 108864562

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The IUPAC name of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (CID 26006861) is (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The canonical SMILES for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is C[C@](O)(CC(=O)NC[C@@H]1COc2ccccc2O1)C(F)(F)F.
What is the InChIKey of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The InChIKey is PCHWTFSXLJZEIL-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-13(20,14(15,16)17)6-12(19)18-7-9-8-21-10-4-2-3-5-11(10)22-9/h2-5,9,20H,6-8H2,1H3,(H,18,19)/t9-,13+/m1/s1.
What are the key properties of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 319.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 26006861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).