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

C13H23F2N — CID 163388943

IUPAC5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1NCCC2C1CCCC2C(C)C(F)F
InChIInChI=1S/C13H23F2N/c1-8(13(14)15)10-4-3-5-11-9(2)16-7-6-12(10)11/h8-13,16H,3-7H2,1-2H3
InChIKeyRUUHIQYOFAVNQN-UHFFFAOYSA-N
MW231.33 g/mol
LogP3.30
Rot. Bonds2

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

5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 163388943) has the molecular formula C13H23F2N and a molecular weight of 231.33 g/mol. Its IUPAC name is 5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID163388943
Molecular FormulaC13H23F2N
Molecular Weight231.33 g/mol
Exact Mass231.18
IUPAC Name5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1NCCC2C1CCCC2C(C)C(F)F
InChIInChI=1S/C13H23F2N/c1-8(13(14)15)10-4-3-5-11-9(2)16-7-6-12(10)11/h8-13,16H,3-7H2,1-2H3
InChIKeyRUUHIQYOFAVNQN-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of 5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 163388943) is 5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for 5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for 5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CC1NCCC2C1CCCC2C(C)C(F)F.
What is the InChIKey of 5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is RUUHIQYOFAVNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N/c1-8(13(14)15)10-4-3-5-11-9(2)16-7-6-12(10)11/h8-13,16H,3-7H2,1-2H3.
What are the key properties of 5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 231.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoropropan-2-yl)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 163388943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).