1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine

C13H22F2N2 — CID 154939639

IUPAC1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine
SMILESCNC(C)CC1=CNC[C@@H]2CC(F)C(F)CC12
InChIInChI=1S/C13H22F2N2/c1-8(16-2)3-9-6-17-7-10-4-12(14)13(15)5-11(9)10/h6,8,10-13,16-17H,3-5,7H2,1-2H3/t8?,10-,11?,12?,13?/m0/s1
InChIKeyUHKSYAUGVYKODF-YLPABSFPSA-N
MW244.33 g/mol
LogP2.17
Rot. Bonds3

About 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine

1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine (PubChem CID 154939639) has the molecular formula C13H22F2N2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine
PubChem CID154939639
Molecular FormulaC13H22F2N2
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine
SMILESCNC(C)CC1=CNC[C@@H]2CC(F)C(F)CC12
InChIInChI=1S/C13H22F2N2/c1-8(16-2)3-9-6-17-7-10-4-12(14)13(15)5-11(9)10/h6,8,10-13,16-17H,3-5,7H2,1-2H3/t8?,10-,11?,12?,13?/m0/s1
InChIKeyUHKSYAUGVYKODF-YLPABSFPSA-N
XLogP2.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine with MolForge

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Related Compounds

(3aS,7S)-7-fluoro-3-hexan-3-yl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 167205008
(Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine
CID 178160207
N-ethyl-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105162991
N,3-dimethyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105163093
3-methyl-N-propyl-1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105163110
N,3-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105163183
N-ethyl-2-methyl-1-[2-(trifluoromethyl)cyclohexyl]prop-2-en-1-amine
CID 105163623
N,2-dimethyl-1-[2-(trifluoromethyl)cyclohexyl]prop-2-en-1-amine
CID 105163818
1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylidenepentan-1-amine
CID 105163936
N-ethyl-3-methylidene-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine
CID 105163939
1-(4,4-difluorocyclohexyl)-3-methylidene-N-propylpentan-1-amine
CID 105164021
N-methyl-3-methylidene-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine
CID 105164038

Frequently Asked Questions

What is the IUPAC name of 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine (CID 154939639) is 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine is CNC(C)CC1=CNC[C@@H]2CC(F)C(F)CC12.
What is the InChIKey of 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine?
The InChIKey is UHKSYAUGVYKODF-YLPABSFPSA-N. The full InChI is InChI=1S/C13H22F2N2/c1-8(16-2)3-9-6-17-7-10-4-12(14)13(15)5-11(9)10/h6,8,10-13,16-17H,3-5,7H2,1-2H3/t8?,10-,11?,12?,13?/m0/s1.
What are the key properties of 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine?
1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine has a molecular weight of 244.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8aR)-6,7-difluoro-1,2,4a,5,6,7,8,8a-octahydroisoquinolin-4-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 154939639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).