(8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile

C14H18F2N2O — CID 162608458

IUPAC(8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC[C@@]12C=C(C#N)C(=O)CC1CCN(CC(F)F)C2
InChIInChI=1S/C14H18F2N2O/c1-2-14-6-10(7-17)12(19)5-11(14)3-4-18(9-14)8-13(15)16/h6,11,13H,2-5,8-9H2,1H3/t11?,14-/m0/s1
InChIKeyOUJMLVIZAOREFH-IAXJKZSUSA-N
MW268.31 g/mol
LogP2.39
Rot. Bonds3

About (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile

(8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile (PubChem CID 162608458) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
PubChem CID162608458
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile
SMILESCC[C@@]12C=C(C#N)C(=O)CC1CCN(CC(F)F)C2
InChIInChI=1S/C14H18F2N2O/c1-2-14-6-10(7-17)12(19)5-11(14)3-4-18(9-14)8-13(15)16/h6,11,13H,2-5,8-9H2,1H3/t11?,14-/m0/s1
InChIKeyOUJMLVIZAOREFH-IAXJKZSUSA-N
XLogP2.39
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile (CID 162608458) is (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile is CC[C@@]12C=C(C#N)C(=O)CC1CCN(CC(F)F)C2.
What is the InChIKey of (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is OUJMLVIZAOREFH-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-2-14-6-10(7-17)12(19)5-11(14)3-4-18(9-14)8-13(15)16/h6,11,13H,2-5,8-9H2,1H3/t11?,14-/m0/s1.
What are the key properties of (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile?
(8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 268.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-(2,2-difluoroethyl)-8a-ethyl-6-oxo-3,4,4a,5-tetrahydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 162608458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).