[(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride

C10H11ClFNO2 — CID 175250300

IUPAC[(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride
SMILESCl.O=CO[C@H]1Cc2ccc(F)cc2CN1
InChIInChI=1S/C10H10FNO2.ClH/c11-9-2-1-7-4-10(14-6-13)12-5-8(7)3-9;/h1-3,6,10,12H,4-5H2;1H/t10-;/m0./s1
InChIKeyIGSDMAFLHAZLRT-PPHPATTJSA-N
MW231.65 g/mol
LogP1.39
Rot. Bonds2

About [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride

[(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride (PubChem CID 175250300) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride.

Molecular Properties

Compound Name[(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride
PubChem CID175250300
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name[(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride
SMILESCl.O=CO[C@H]1Cc2ccc(F)cc2CN1
InChIInChI=1S/C10H10FNO2.ClH/c11-9-2-1-7-4-10(14-6-13)12-5-8(7)3-9;/h1-3,6,10,12H,4-5H2;1H/t10-;/m0./s1
InChIKeyIGSDMAFLHAZLRT-PPHPATTJSA-N
XLogP1.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride?
The IUPAC name of [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride (CID 175250300) is [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride.
What is the SMILES notation for [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride?
The canonical SMILES for [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride is Cl.O=CO[C@H]1Cc2ccc(F)cc2CN1.
What is the InChIKey of [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride?
The InChIKey is IGSDMAFLHAZLRT-PPHPATTJSA-N. The full InChI is InChI=1S/C10H10FNO2.ClH/c11-9-2-1-7-4-10(14-6-13)12-5-8(7)3-9;/h1-3,6,10,12H,4-5H2;1H/t10-;/m0./s1.
What are the key properties of [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride?
[(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride has a molecular weight of 231.65 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl] formate;hydrochloride is sourced from PubChem (CID 175250300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).