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

C16H15F2N — CID 104505023

IUPAC4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc(CC2CNCc3ccccc32)cc1F
InChIInChI=1S/C16H15F2N/c17-15-6-5-11(8-16(15)18)7-13-10-19-9-12-3-1-2-4-14(12)13/h1-6,8,13,19H,7,9-10H2
InChIKeyAVFOQWOHURAOGW-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.39
Rot. Bonds2

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

4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104505023) has the molecular formula C16H15F2N and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID104505023
Molecular FormulaC16H15F2N
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc(CC2CNCc3ccccc32)cc1F
InChIInChI=1S/C16H15F2N/c17-15-6-5-11(8-16(15)18)7-13-10-19-9-12-3-1-2-4-14(12)13/h1-6,8,13,19H,7,9-10H2
InChIKeyAVFOQWOHURAOGW-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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Related Compounds

4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104504996
4-[(4-ethylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104505031
4-[(3-cyclopropyloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 114522674
4-[2-(2-fluorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 104504964
1-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 82922334
N,N-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanamine
CID 64989430
4-[(2-propan-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104504939
3-(1,2,3,4-tetrahydroisoquinolin-4-yl)propan-1-ol
CID 115105105
4-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104880
4-[(3,5-dimethylcyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104505025
4-[2-(5-fluoro-2-methylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 105374785
4-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 106779335

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 104505023) is 4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is Fc1ccc(CC2CNCc3ccccc32)cc1F.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is AVFOQWOHURAOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N/c17-15-6-5-11(8-16(15)18)7-13-10-19-9-12-3-1-2-4-14(12)13/h1-6,8,13,19H,7,9-10H2.
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
4-[(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 4-[(3,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104505023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).