5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C12H21F2N — CID 163388884

IUPAC5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1NCCC2C(CC(F)F)CCCC12
InChIInChI=1S/C12H21F2N/c1-8-10-4-2-3-9(7-12(13)14)11(10)5-6-15-8/h8-12,15H,2-7H2,1H3
InChIKeyGPAXLBNKQTYQRB-UHFFFAOYSA-N
MW217.30 g/mol
LogP3.06
Rot. Bonds2

About 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 163388884) has the molecular formula C12H21F2N and a molecular weight of 217.30 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID163388884
Molecular FormulaC12H21F2N
Molecular Weight217.30 g/mol
Exact Mass217.16
IUPAC Name5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1NCCC2C(CC(F)F)CCCC12
InChIInChI=1S/C12H21F2N/c1-8-10-4-2-3-9(7-12(13)14)11(10)5-6-15-8/h8-12,15H,2-7H2,1H3
InChIKeyGPAXLBNKQTYQRB-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 163388884) is 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CC1NCCC2C(CC(F)F)CCCC12.
What is the InChIKey of 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is GPAXLBNKQTYQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N/c1-8-10-4-2-3-9(7-12(13)14)11(10)5-6-15-8/h8-12,15H,2-7H2,1H3.
What are the key properties of 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 217.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 163388884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).