2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol

C13H16ClF2NO3 — CID 107485502

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol
SMILESOCCN(Cc1cc(Cl)cc2c1OCOC2)CC(F)F
InChIInChI=1S/C13H16ClF2NO3/c14-11-3-9(5-17(1-2-18)6-12(15)16)13-10(4-11)7-19-8-20-13/h3-4,12,18H,1-2,5-8H2
InChIKeyPNBCQWXIPJBMEQ-UHFFFAOYSA-N
MW307.72 g/mol
LogP2.27
Rot. Bonds6

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol (PubChem CID 107485502) has the molecular formula C13H16ClF2NO3 and a molecular weight of 307.72 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol
PubChem CID107485502
Molecular FormulaC13H16ClF2NO3
Molecular Weight307.72 g/mol
Exact Mass307.08
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol
SMILESOCCN(Cc1cc(Cl)cc2c1OCOC2)CC(F)F
InChIInChI=1S/C13H16ClF2NO3/c14-11-3-9(5-17(1-2-18)6-12(15)16)13-10(4-11)7-19-8-20-13/h3-4,12,18H,1-2,5-8H2
InChIKeyPNBCQWXIPJBMEQ-UHFFFAOYSA-N
XLogP2.27
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol (CID 107485502) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol is OCCN(Cc1cc(Cl)cc2c1OCOC2)CC(F)F.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol?
The InChIKey is PNBCQWXIPJBMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3/c14-11-3-9(5-17(1-2-18)6-12(15)16)13-10(4-11)7-19-8-20-13/h3-4,12,18H,1-2,5-8H2.
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol has a molecular weight of 307.72 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol is sourced from PubChem (CID 107485502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).