2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium

C16H17FN+ — CID 8876858

IUPAC2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
SMILESFc1cccc(C[n+]2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C16H17FN/c17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h3-4,7-10,12H,1-2,5-6,11H2/q+1
InChIKeyNQZXXELCSMOQLF-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.04
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium

2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium (PubChem CID 8876858) has the molecular formula C16H17FN+ and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
PubChem CID8876858
Molecular FormulaC16H17FN+
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
SMILESFc1cccc(C[n+]2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C16H17FN/c17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h3-4,7-10,12H,1-2,5-6,11H2/q+1
InChIKeyNQZXXELCSMOQLF-UHFFFAOYSA-N
XLogP3.04
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
CID 8877025
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
CID 8877070
1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 8864261
5-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1H-indene
CID 66041314
1-(2,3-dihydro-1H-inden-5-yl)-3-(3-fluorophenyl)-2-methylpropan-2-amine
CID 114834039
4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium
CID 14958246
3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382671
1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732268
2-(3-fluorophenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 26515848
5-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1H-indene
CID 79433976
6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium
CID 44578521
magnesium;1-ethyl-3-fluorobenzene;bromide
CID 24722724

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium (CID 8876858) is 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium is Fc1cccc(C[n+]2ccc3c(c2)CCCC3)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
The InChIKey is NQZXXELCSMOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN/c17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h3-4,7-10,12H,1-2,5-6,11H2/q+1.
What are the key properties of 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium has a molecular weight of 242.32 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 8876858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).