1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol

C11H12F3NO4 — CID 82721409

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol
SMILESOC(CNOCC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)5-19-15-4-8(16)7-1-2-9-10(3-7)18-6-17-9/h1-3,8,15-16H,4-6H2
InChIKeyXPWXBYCPLIGHCZ-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.53
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol (PubChem CID 82721409) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol
PubChem CID82721409
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol
SMILESOC(CNOCC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)5-19-15-4-8(16)7-1-2-9-10(3-7)18-6-17-9/h1-3,8,15-16H,4-6H2
InChIKeyXPWXBYCPLIGHCZ-UHFFFAOYSA-N
XLogP1.53
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82711448
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol (CID 82721409) is 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol is OC(CNOCC(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol?
The InChIKey is XPWXBYCPLIGHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c12-11(13,14)5-19-15-4-8(16)7-1-2-9-10(3-7)18-6-17-9/h1-3,8,15-16H,4-6H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol has a molecular weight of 279.21 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol is sourced from PubChem (CID 82721409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).