4,4-difluoro-2,3-dihydro-1H-isoquinoline

C9H9F2N — CID 2774227

IUPAC4,4-difluoro-2,3-dihydro-1H-isoquinoline
SMILESFC1(F)CNCc2ccccc21
InChIInChI=1S/C9H9F2N/c10-9(11)6-12-5-7-3-1-2-4-8(7)9/h1-4,12H,5-6H2
InChIKeyCOWKAQOYHYDALU-UHFFFAOYSA-N
MW169.17 g/mol
LogP1.88
Rot. Bonds

About 4,4-difluoro-2,3-dihydro-1H-isoquinoline

4,4-difluoro-2,3-dihydro-1H-isoquinoline (PubChem CID 2774227) has the molecular formula C9H9F2N and a molecular weight of 169.17 g/mol. Its IUPAC name is 4,4-difluoro-2,3-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4,4-difluoro-2,3-dihydro-1H-isoquinoline
PubChem CID2774227
Molecular FormulaC9H9F2N
Molecular Weight169.17 g/mol
Exact Mass169.07
IUPAC Name4,4-difluoro-2,3-dihydro-1H-isoquinoline
SMILESFC1(F)CNCc2ccccc21
InChIInChI=1S/C9H9F2N/c10-9(11)6-12-5-7-3-1-2-4-8(7)9/h1-4,12H,5-6H2
InChIKeyCOWKAQOYHYDALU-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2,3-dihydro-1H-isoquinoline?
The IUPAC name of 4,4-difluoro-2,3-dihydro-1H-isoquinoline (CID 2774227) is 4,4-difluoro-2,3-dihydro-1H-isoquinoline.
What is the SMILES notation for 4,4-difluoro-2,3-dihydro-1H-isoquinoline?
The canonical SMILES for 4,4-difluoro-2,3-dihydro-1H-isoquinoline is FC1(F)CNCc2ccccc21.
What is the InChIKey of 4,4-difluoro-2,3-dihydro-1H-isoquinoline?
The InChIKey is COWKAQOYHYDALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N/c10-9(11)6-12-5-7-3-1-2-4-8(7)9/h1-4,12H,5-6H2.
What are the key properties of 4,4-difluoro-2,3-dihydro-1H-isoquinoline?
4,4-difluoro-2,3-dihydro-1H-isoquinoline has a molecular weight of 169.17 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2,3-dihydro-1H-isoquinoline is sourced from PubChem (CID 2774227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).