[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol

C12H15F2NO — CID 176702496

IUPAC[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol
SMILESOCc1ccc2c(c1)CCN(CC(F)F)C2
InChIInChI=1S/C12H15F2NO/c13-12(14)7-15-4-3-10-5-9(8-16)1-2-11(10)6-15/h1-2,5,12,16H,3-4,6-8H2
InChIKeyZYXWXBCJTBSBAE-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.80
Rot. Bonds3

About [2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol

[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol (PubChem CID 176702496) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is [2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol.

Molecular Properties

Compound Name[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol
PubChem CID176702496
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol
SMILESOCc1ccc2c(c1)CCN(CC(F)F)C2
InChIInChI=1S/C12H15F2NO/c13-12(14)7-15-4-3-10-5-9(8-16)1-2-11(10)6-15/h1-2,5,12,16H,3-4,6-8H2
InChIKeyZYXWXBCJTBSBAE-UHFFFAOYSA-N
XLogP1.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.80
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)-3,4-dihydro-1H-isoquinolin-6-yl]methanol?
The IUPAC name of [2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol (CID 176702496) is [2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol.
What is the SMILES notation for [2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol?
The canonical SMILES for [2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol is OCc1ccc2c(c1)CCN(CC(F)F)C2.
What is the InChIKey of [2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol?
The InChIKey is ZYXWXBCJTBSBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-12(14)7-15-4-3-10-5-9(8-16)1-2-11(10)6-15/h1-2,5,12,16H,3-4,6-8H2.
What are the key properties of [2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol?
[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol has a molecular weight of 227.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol is sourced from PubChem (CID 176702496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).