2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol

C10H17F2NO — CID 121215379

IUPAC2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol
SMILESOCCN1CC2CCCC(F)(F)C2C1
InChIInChI=1S/C10H17F2NO/c11-10(12)3-1-2-8-6-13(4-5-14)7-9(8)10/h8-9,14H,1-7H2
InChIKeyOXHBYQYZZIERST-UHFFFAOYSA-N
MW205.25 g/mol
LogP1.35
Rot. Bonds2

About 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol

2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol (PubChem CID 121215379) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol.

Molecular Properties

Compound Name2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol
PubChem CID121215379
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol
SMILESOCCN1CC2CCCC(F)(F)C2C1
InChIInChI=1S/C10H17F2NO/c11-10(12)3-1-2-8-6-13(4-5-14)7-9(8)10/h8-9,14H,1-7H2
InChIKeyOXHBYQYZZIERST-UHFFFAOYSA-N
XLogP1.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol?
The IUPAC name of 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol (CID 121215379) is 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol.
What is the SMILES notation for 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol?
The canonical SMILES for 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol is OCCN1CC2CCCC(F)(F)C2C1.
What is the InChIKey of 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol?
The InChIKey is OXHBYQYZZIERST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO/c11-10(12)3-1-2-8-6-13(4-5-14)7-9(8)10/h8-9,14H,1-7H2.
What are the key properties of 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol?
2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol has a molecular weight of 205.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol is sourced from PubChem (CID 121215379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).