(1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline

C10H11BrFN — CID 94418031

IUPAC(1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@@H]1NCCc2c(F)cc(Br)cc21
InChIInChI=1S/C10H11BrFN/c1-6-9-4-7(11)5-10(12)8(9)2-3-13-6/h4-6,13H,2-3H2,1H3/t6-/m0/s1
InChIKeyIBUJCHHQAKKASZ-LURJTMIESA-N
MW244.11 g/mol
LogP2.79
Rot. Bonds

About (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline

(1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 94418031) has the molecular formula C10H11BrFN and a molecular weight of 244.11 g/mol. Its IUPAC name is (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID94418031
Molecular FormulaC10H11BrFN
Molecular Weight244.11 g/mol
Exact Mass243.01
IUPAC Name(1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@@H]1NCCc2c(F)cc(Br)cc21
InChIInChI=1S/C10H11BrFN/c1-6-9-4-7(11)5-10(12)8(9)2-3-13-6/h4-6,13H,2-3H2,1H3/t6-/m0/s1
InChIKeyIBUJCHHQAKKASZ-LURJTMIESA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7-bromo-5-chloro-1-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 167735922
7-bromo-1-tert-butyl-5-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 62373758
(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 66799240
8-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 63272678
6-fluoro-5-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 83377554
(1R)-6-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 96980969
6-bromo-1-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 84702414
(1S)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-amine
CID 130742780
2-(6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl)acetonitrile
CID 130114251
6-chloro-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 167716546
6-bromo-4-fluoro-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383412
1-methyl-1,2,3,4-tetrahydroisoquinoline-5,6-diamine
CID 84656202

Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline (CID 94418031) is (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline is C[C@@H]1NCCc2c(F)cc(Br)cc21.
What is the InChIKey of (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is IBUJCHHQAKKASZ-LURJTMIESA-N. The full InChI is InChI=1S/C10H11BrFN/c1-6-9-4-7(11)5-10(12)8(9)2-3-13-6/h4-6,13H,2-3H2,1H3/t6-/m0/s1.
What are the key properties of (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline?
(1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 244.11 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-bromo-5-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 94418031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).