2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine

C16H16ClFN2 — CID 103038319

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESNc1ccc2c(c1)CN(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C16H16ClFN2/c17-15-7-11(1-4-16(15)18)9-20-6-5-12-2-3-14(19)8-13(12)10-20/h1-4,7-8H,5-6,9-10,19H2
InChIKeyOWUHFGMLMMRJDG-UHFFFAOYSA-N
MW290.77 g/mol
LogP3.62
Rot. Bonds2

About 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine

2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 103038319) has the molecular formula C16H16ClFN2 and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID103038319
Molecular FormulaC16H16ClFN2
Molecular Weight290.77 g/mol
Exact Mass290.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESNc1ccc2c(c1)CN(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C16H16ClFN2/c17-15-7-11(1-4-16(15)18)9-20-6-5-12-2-3-14(19)8-13(12)10-20/h1-4,7-8H,5-6,9-10,19H2
InChIKeyOWUHFGMLMMRJDG-UHFFFAOYSA-N
XLogP3.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 103038319) is 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine is Nc1ccc2c(c1)CN(Cc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is OWUHFGMLMMRJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2/c17-15-7-11(1-4-16(15)18)9-20-6-5-12-2-3-14(19)8-13(12)10-20/h1-4,7-8H,5-6,9-10,19H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 290.77 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 103038319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).