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

C16H16ClFN+ — CID 8877070

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
SMILESFc1cccc(Cl)c1C[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C16H16ClFN/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19/h3,6-10H,1-2,4-5,11H2/q+1
InChIKeyVQGXMGXQPRXYTE-UHFFFAOYSA-N
MW276.76 g/mol
LogP3.69
Rot. Bonds2

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

2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium (PubChem CID 8877070) has the molecular formula C16H16ClFN+ and a molecular weight of 276.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
PubChem CID8877070
Molecular FormulaC16H16ClFN+
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
SMILESFc1cccc(Cl)c1C[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C16H16ClFN/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19/h3,6-10H,1-2,4-5,11H2/q+1
InChIKeyVQGXMGXQPRXYTE-UHFFFAOYSA-N
XLogP3.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 53.69
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

CID 167462330
CID 167462330
5-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole
CID 178141813
2-(2-bromoethyl)-1-chloro-3-fluorobenzene
CID 53403497
2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 43163676
2-[(2-chloro-6-fluorophenyl)methyl]oxirane
CID 87314733
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroquinazoline
CID 63024377
2-(2-chloro-6-fluorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61411008
6-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 63459606
N-[(2-chloro-6-fluorophenyl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 61207961
1-[(2-chloro-6-fluorophenyl)methyl]-3-(12,12,13,13,14,14,15,15,16,16,16-undecafluorohexadecyl)imidazol-1-ium
CID 164834574
[1-[(2-chloro-6-fluorophenyl)methyl]cyclopentyl]methanol
CID 66026117
[1-[(2-chloro-6-fluorophenyl)methyl]cyclobutyl]methanol
CID 66024328

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium (CID 8877070) is 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium is Fc1cccc(Cl)c1C[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
The InChIKey is VQGXMGXQPRXYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19/h3,6-10H,1-2,4-5,11H2/q+1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium?
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium has a molecular weight of 276.76 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 8877070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).