[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol

C16H22FNO — CID 43620551

IUPAC[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol
SMILESOCc1ccc(N2CCC3CCCCC3C2)c(F)c1
InChIInChI=1S/C16H22FNO/c17-15-9-12(11-19)5-6-16(15)18-8-7-13-3-1-2-4-14(13)10-18/h5-6,9,13-14,19H,1-4,7-8,10-11H2
InChIKeyMCNQAWONDMSUON-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.33
Rot. Bonds2

About [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol

[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol (PubChem CID 43620551) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol
PubChem CID43620551
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol
SMILESOCc1ccc(N2CCC3CCCCC3C2)c(F)c1
InChIInChI=1S/C16H22FNO/c17-15-9-12(11-19)5-6-16(15)18-8-7-13-3-1-2-4-14(13)10-18/h5-6,9,13-14,19H,1-4,7-8,10-11H2
InChIKeyMCNQAWONDMSUON-UHFFFAOYSA-N
XLogP3.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol?
The IUPAC name of [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol (CID 43620551) is [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol.
What is the SMILES notation for [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol?
The canonical SMILES for [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol is OCc1ccc(N2CCC3CCCCC3C2)c(F)c1.
What is the InChIKey of [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol?
The InChIKey is MCNQAWONDMSUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c17-15-9-12(11-19)5-6-16(15)18-8-7-13-3-1-2-4-14(13)10-18/h5-6,9,13-14,19H,1-4,7-8,10-11H2.
What are the key properties of [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol?
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol has a molecular weight of 263.36 g/mol, XLogP of 3.33, 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-yl)-3-fluorophenyl]methanol is sourced from PubChem (CID 43620551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).