3-fluoro-1-methyl-4a,8a-dihydroisoquinoline

C10H10FN — CID 143939495

IUPAC3-fluoro-1-methyl-4a,8a-dihydroisoquinoline
SMILESCC1=NC(F)=CC2C=CC=CC12
InChIInChI=1S/C10H10FN/c1-7-9-5-3-2-4-8(9)6-10(11)12-7/h2-6,8-9H,1H3
InChIKeyQYXZPRXHKZFJRG-UHFFFAOYSA-N
MW163.19 g/mol
LogP2.63
Rot. Bonds

About 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline

3-fluoro-1-methyl-4a,8a-dihydroisoquinoline (PubChem CID 143939495) has the molecular formula C10H10FN and a molecular weight of 163.19 g/mol. Its IUPAC name is 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline.

Molecular Properties

Compound Name3-fluoro-1-methyl-4a,8a-dihydroisoquinoline
PubChem CID143939495
Molecular FormulaC10H10FN
Molecular Weight163.19 g/mol
Exact Mass163.08
IUPAC Name3-fluoro-1-methyl-4a,8a-dihydroisoquinoline
SMILESCC1=NC(F)=CC2C=CC=CC12
InChIInChI=1S/C10H10FN/c1-7-9-5-3-2-4-8(9)6-10(11)12-7/h2-6,8-9H,1H3
InChIKeyQYXZPRXHKZFJRG-UHFFFAOYSA-N
XLogP2.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline?
The IUPAC name of 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline (CID 143939495) is 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline.
What is the SMILES notation for 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline?
The canonical SMILES for 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline is CC1=NC(F)=CC2C=CC=CC12.
What is the InChIKey of 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline?
The InChIKey is QYXZPRXHKZFJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN/c1-7-9-5-3-2-4-8(9)6-10(11)12-7/h2-6,8-9H,1H3.
What are the key properties of 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline?
3-fluoro-1-methyl-4a,8a-dihydroisoquinoline has a molecular weight of 163.19 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-4a,8a-dihydroisoquinoline is sourced from PubChem (CID 143939495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).