4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol

C16H21F2NO — CID 82981471

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol
SMILESOc1c(F)cc(CN2CCC3CCCCC3C2)cc1F
InChIInChI=1S/C16H21F2NO/c17-14-7-11(8-15(18)16(14)20)9-19-6-5-12-3-1-2-4-13(12)10-19/h7-8,12-13,20H,1-6,9-10H2
InChIKeyOMNYLLJFZWZPIM-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.68
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol (PubChem CID 82981471) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol
PubChem CID82981471
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol
SMILESOc1c(F)cc(CN2CCC3CCCCC3C2)cc1F
InChIInChI=1S/C16H21F2NO/c17-14-7-11(8-15(18)16(14)20)9-19-6-5-12-3-1-2-4-13(12)10-19/h7-8,12-13,20H,1-6,9-10H2
InChIKeyOMNYLLJFZWZPIM-UHFFFAOYSA-N
XLogP3.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol with MolForge

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol
CID 82973359
2,6-difluoro-4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenol
CID 103887255
2,6-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenol
CID 82983030
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
CID 43620397
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2,6-difluorophenol
CID 82979964
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile
CID 63885765
4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperidine
CID 174420466
6-[(3,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678320
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridin-2-amine
CID 55046361
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 43228979
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol
CID 43620551

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol (CID 82981471) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol is Oc1c(F)cc(CN2CCC3CCCCC3C2)cc1F.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol?
The InChIKey is OMNYLLJFZWZPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c17-14-7-11(8-15(18)16(14)20)9-19-6-5-12-3-1-2-4-13(12)10-19/h7-8,12-13,20H,1-6,9-10H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol has a molecular weight of 281.35 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol is sourced from PubChem (CID 82981471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).