3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol

C13H16F3NO3 — CID 63082063

IUPAC3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol
SMILESCC(N)C(O)(c1ccc2c(c1)OCCCO2)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-8(17)12(18,13(14,15)16)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7-8,18H,2,5-6,17H2,1H3
InChIKeyFESPZUHECHKOJH-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.95
Rot. Bonds2

About 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol

3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol (PubChem CID 63082063) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol
PubChem CID63082063
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol
SMILESCC(N)C(O)(c1ccc2c(c1)OCCCO2)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-8(17)12(18,13(14,15)16)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7-8,18H,2,5-6,17H2,1H3
InChIKeyFESPZUHECHKOJH-UHFFFAOYSA-N
XLogP1.95
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol with MolForge

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Related Compounds

2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol
CID 162733869
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol
CID 66090784
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 43248518
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
3-amino-1,1,1-trifluoro-2-(3-fluoro-4-methoxyphenyl)butan-2-ol
CID 63082229
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
3-amino-1,1,1-trifluoro-2-(2-methylquinolin-6-yl)butan-2-ol
CID 81224082
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
CID 66275275
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol
CID 113437962
7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085332

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol (CID 63082063) is 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol is CC(N)C(O)(c1ccc2c(c1)OCCCO2)C(F)(F)F.
What is the InChIKey of 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is FESPZUHECHKOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-8(17)12(18,13(14,15)16)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7-8,18H,2,5-6,17H2,1H3.
What are the key properties of 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol?
3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 291.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 63082063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).