[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid

C13H15F2NO6 — CID 134208012

IUPAC[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid
SMILESCN(CC(O)c1c(CCO)ccc2c1OC(F)(F)O2)C(=O)O
InChIInChI=1S/C13H15F2NO6/c1-16(12(19)20)6-8(18)10-7(4-5-17)2-3-9-11(10)22-13(14,15)21-9/h2-3,8,17-18H,4-6H2,1H3,(H,19,20)
InChIKeyUNAONPFMVRWGSL-UHFFFAOYSA-N
MW319.26 g/mol
LogP1.19
Rot. Bonds5

About [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid

[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid (PubChem CID 134208012) has the molecular formula C13H15F2NO6 and a molecular weight of 319.26 g/mol. Its IUPAC name is [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid
PubChem CID134208012
Molecular FormulaC13H15F2NO6
Molecular Weight319.26 g/mol
Exact Mass319.09
IUPAC Name[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid
SMILESCN(CC(O)c1c(CCO)ccc2c1OC(F)(F)O2)C(=O)O
InChIInChI=1S/C13H15F2NO6/c1-16(12(19)20)6-8(18)10-7(4-5-17)2-3-9-11(10)22-13(14,15)21-9/h2-3,8,17-18H,4-6H2,1H3,(H,19,20)
InChIKeyUNAONPFMVRWGSL-UHFFFAOYSA-N
XLogP1.19
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid?
The IUPAC name of [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid (CID 134208012) is [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid.
What is the SMILES notation for [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid?
The canonical SMILES for [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid is CN(CC(O)c1c(CCO)ccc2c1OC(F)(F)O2)C(=O)O.
What is the InChIKey of [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid?
The InChIKey is UNAONPFMVRWGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO6/c1-16(12(19)20)6-8(18)10-7(4-5-17)2-3-9-11(10)22-13(14,15)21-9/h2-3,8,17-18H,4-6H2,1H3,(H,19,20).
What are the key properties of [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid?
[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid has a molecular weight of 319.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl]-methylcarbamic acid is sourced from PubChem (CID 134208012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).