(2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride

C13H24ClF2NO — CID 170549813

IUPAC(2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride
SMILESC[C@@H]1NCC[C@@H]2[C@@H]1CCC[C@H]2[C@](C)(O)C(F)F.Cl
InChIInChI=1S/C13H23F2NO.ClH/c1-8-9-4-3-5-11(10(9)6-7-16-8)13(2,17)12(14)15;/h8-12,16-17H,3-7H2,1-2H3;1H/t8-,9+,10+,11+,13-;/m0./s1
InChIKeyRTEUPZBFHJWYGE-AOKWXDKSSA-N
MW283.79 g/mol
LogP2.84
Rot. Bonds2

About (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride

(2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride (PubChem CID 170549813) has the molecular formula C13H24ClF2NO and a molecular weight of 283.79 g/mol. Its IUPAC name is (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride
PubChem CID170549813
Molecular FormulaC13H24ClF2NO
Molecular Weight283.79 g/mol
Exact Mass283.15
IUPAC Name(2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride
SMILESC[C@@H]1NCC[C@@H]2[C@@H]1CCC[C@H]2[C@](C)(O)C(F)F.Cl
InChIInChI=1S/C13H23F2NO.ClH/c1-8-9-4-3-5-11(10(9)6-7-16-8)13(2,17)12(14)15;/h8-12,16-17H,3-7H2,1-2H3;1H/t8-,9+,10+,11+,13-;/m0./s1
InChIKeyRTEUPZBFHJWYGE-AOKWXDKSSA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.79
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride?
The IUPAC name of (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride (CID 170549813) is (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride.
What is the SMILES notation for (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride?
The canonical SMILES for (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride is C[C@@H]1NCC[C@@H]2[C@@H]1CCC[C@H]2[C@](C)(O)C(F)F.Cl.
What is the InChIKey of (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride?
The InChIKey is RTEUPZBFHJWYGE-AOKWXDKSSA-N. The full InChI is InChI=1S/C13H23F2NO.ClH/c1-8-9-4-3-5-11(10(9)6-7-16-8)13(2,17)12(14)15;/h8-12,16-17H,3-7H2,1-2H3;1H/t8-,9+,10+,11+,13-;/m0./s1.
What are the key properties of (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride?
(2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride has a molecular weight of 283.79 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,4aR,5R,8aS)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-yl]-1,1-difluoropropan-2-ol;hydrochloride is sourced from PubChem (CID 170549813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).