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

C9H11F2NO — CID 83212417

IUPAC2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(C(F)F)cc21
InChIInChI=1S/C9H11F2NO/c10-9(11)12-4-6-2-1-3-8(13)7(6)5-12/h4-5,8-9,13H,1-3H2
InChIKeyWQXTVCNZMLNFTL-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.25
Rot. Bonds1

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

2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83212417) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83212417
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESOC1CCCc2cn(C(F)F)cc21
InChIInChI=1S/C9H11F2NO/c10-9(11)12-4-6-2-1-3-8(13)7(6)5-12/h4-5,8-9,13H,1-3H2
InChIKeyWQXTVCNZMLNFTL-UHFFFAOYSA-N
XLogP2.25
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol (CID 83212417) is 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol is OC1CCCc2cn(C(F)F)cc21.
What is the InChIKey of 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is WQXTVCNZMLNFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO/c10-9(11)12-4-6-2-1-3-8(13)7(6)5-12/h4-5,8-9,13H,1-3H2.
What are the key properties of 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol?
2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 187.19 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83212417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).