(S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline

C10H11BrFN — CID 10776652

IUPAC(3S)-7-bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC1[C@H](NCC2=C1C=CC(=C2)Br)CF
InChIInChI=1S/C10H11BrFN/c11-9-2-1-7-4-10(5-12)13-6-8(7)3-9/h1-3,10,13H,4-6H2/t10-/m0/s1
InChIKeyKJOCLAIPXOCSLQ-JTQLQIEISA-N
MW244.10 g/mol
LogP2.40
Rot. Bonds1

About (S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline

(S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline (PubChem CID 10776652) has the molecular formula C10H11BrFN and a molecular weight of 244.10 g/mol. Its IUPAC name is (3S)-7-bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
PubChem CID10776652
Molecular FormulaC10H11BrFN
Molecular Weight244.10 g/mol
Exact Mass243.01
IUPAC Name(3S)-7-bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC1[C@H](NCC2=C1C=CC(=C2)Br)CF
InChIInChI=1S/C10H11BrFN/c11-9-2-1-7-4-10(5-12)13-6-8(7)3-9/h1-3,10,13H,4-6H2/t10-/m0/s1
InChIKeyKJOCLAIPXOCSLQ-JTQLQIEISA-N
XLogP2.40
TPSA12.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity176

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline?
The IUPAC name of (S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline (CID 10776652) is (3S)-7-bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline?
The canonical SMILES for (S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline is C1[C@H](NCC2=C1C=CC(=C2)Br)CF.
What is the InChIKey of (S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline?
The InChIKey is KJOCLAIPXOCSLQ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11BrFN/c11-9-2-1-7-4-10(5-12)13-6-8(7)3-9/h1-3,10,13H,4-6H2/t10-/m0/s1.
What are the key properties of (S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline?
(S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline has a molecular weight of 244.10 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline is sourced from PubChem (CID 10776652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).