1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine

C21H23ClFN — CID 68928910

IUPAC1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
SMILESCC1CCCN1C1CCc2cc(-c3ccc(F)c(Cl)c3)ccc2C1
InChIInChI=1S/C21H23ClFN/c1-14-3-2-10-24(14)19-8-6-16-11-15(4-5-17(16)12-19)18-7-9-21(23)20(22)13-18/h4-5,7,9,11,13-14,19H,2-3,6,8,10,12H2,1H3
InChIKeySDTLUOOZQAMGNG-UHFFFAOYSA-N
MW343.87 g/mol
LogP5.49
Rot. Bonds2

About 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine

1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine (PubChem CID 68928910) has the molecular formula C21H23ClFN and a molecular weight of 343.87 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine.

Molecular Properties

Compound Name1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
PubChem CID68928910
Molecular FormulaC21H23ClFN
Molecular Weight343.87 g/mol
Exact Mass343.15
IUPAC Name1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
SMILESCC1CCCN1C1CCc2cc(-c3ccc(F)c(Cl)c3)ccc2C1
InChIInChI=1S/C21H23ClFN/c1-14-3-2-10-24(14)19-8-6-16-11-15(4-5-17(16)12-19)18-7-9-21(23)20(22)13-18/h4-5,7,9,11,13-14,19H,2-3,6,8,10,12H2,1H3
InChIKeySDTLUOOZQAMGNG-UHFFFAOYSA-N
XLogP5.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.87
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine?
The IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine (CID 68928910) is 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine.
What is the SMILES notation for 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine?
The canonical SMILES for 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine is CC1CCCN1C1CCc2cc(-c3ccc(F)c(Cl)c3)ccc2C1.
What is the InChIKey of 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine?
The InChIKey is SDTLUOOZQAMGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN/c1-14-3-2-10-24(14)19-8-6-16-11-15(4-5-17(16)12-19)18-7-9-21(23)20(22)13-18/h4-5,7,9,11,13-14,19H,2-3,6,8,10,12H2,1H3.
What are the key properties of 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine?
1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine has a molecular weight of 343.87 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine is sourced from PubChem (CID 68928910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).