1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline

C12H15F2N — CID 138535856

IUPAC1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline
SMILESCC(C)c1ccc2c(c1)CCNC2(F)F
InChIInChI=1S/C12H15F2N/c1-8(2)9-3-4-11-10(7-9)5-6-15-12(11,13)14/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyLTLNCDDVLYGTBL-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.01
Rot. Bonds1

About 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline

1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline (PubChem CID 138535856) has the molecular formula C12H15F2N and a molecular weight of 211.26 g/mol. Its IUPAC name is 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline
PubChem CID138535856
Molecular FormulaC12H15F2N
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline
SMILESCC(C)c1ccc2c(c1)CCNC2(F)F
InChIInChI=1S/C12H15F2N/c1-8(2)9-3-4-11-10(7-9)5-6-15-12(11,13)14/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyLTLNCDDVLYGTBL-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline (CID 138535856) is 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline is CC(C)c1ccc2c(c1)CCNC2(F)F.
What is the InChIKey of 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline?
The InChIKey is LTLNCDDVLYGTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N/c1-8(2)9-3-4-11-10(7-9)5-6-15-12(11,13)14/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline?
1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline has a molecular weight of 211.26 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 138535856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).