2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol

C10H13F2NO — CID 83213000

IUPAC2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(CC(F)F)cc21
InChIInChI=1S/C10H13F2NO/c11-10(12)6-13-4-7-2-1-3-9(14)8(7)5-13/h4-5,9-10,14H,1-3,6H2
InChIKeyDLWKXRXOTMNICD-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.12
Rot. Bonds2

About 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol

2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83213000) has the molecular formula C10H13F2NO and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83213000
Molecular FormulaC10H13F2NO
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(CC(F)F)cc21
InChIInChI=1S/C10H13F2NO/c11-10(12)6-13-4-7-2-1-3-9(14)8(7)5-13/h4-5,9-10,14H,1-3,6H2
InChIKeyDLWKXRXOTMNICD-UHFFFAOYSA-N
XLogP2.12
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol (CID 83213000) is 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol is OC1CCCc2cn(CC(F)F)cc21.
What is the InChIKey of 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is DLWKXRXOTMNICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO/c11-10(12)6-13-4-7-2-1-3-9(14)8(7)5-13/h4-5,9-10,14H,1-3,6H2.
What are the key properties of 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol?
2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 201.22 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83213000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).