1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

C16H15F2N — CID 82922334

IUPAC1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc(CC2NCCc3ccccc32)cc1F
InChIInChI=1S/C16H15F2N/c17-14-6-5-11(9-15(14)18)10-16-13-4-2-1-3-12(13)7-8-19-16/h1-6,9,16,19H,7-8,10H2
InChIKeyJKVIGFCKYNNNFB-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.39
Rot. Bonds2

About 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 82922334) has the molecular formula C16H15F2N and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID82922334
Molecular FormulaC16H15F2N
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc(CC2NCCc3ccccc32)cc1F
InChIInChI=1S/C16H15F2N/c17-14-6-5-11(9-15(14)18)10-16-13-4-2-1-3-12(13)7-8-19-16/h1-6,9,16,19H,7-8,10H2
InChIKeyJKVIGFCKYNNNFB-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 82922334) is 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is Fc1ccc(CC2NCCc3ccccc32)cc1F.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JKVIGFCKYNNNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N/c17-14-6-5-11(9-15(14)18)10-16-13-4-2-1-3-12(13)7-8-19-16/h1-6,9,16,19H,7-8,10H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 259.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 82922334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).