4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole

C12H15ClFN — CID 118488975

IUPAC4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole
SMILESCC(C)Cc1c(F)cc2c(c1Cl)CNC2
InChIInChI=1S/C12H15ClFN/c1-7(2)3-9-11(14)4-8-5-15-6-10(8)12(9)13/h4,7,15H,3,5-6H2,1-2H3
InChIKeyUBCIMKZALZWLLR-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.28
Rot. Bonds2

About 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole

4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole (PubChem CID 118488975) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole
PubChem CID118488975
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole
SMILESCC(C)Cc1c(F)cc2c(c1Cl)CNC2
InChIInChI=1S/C12H15ClFN/c1-7(2)3-9-11(14)4-8-5-15-6-10(8)12(9)13/h4,7,15H,3,5-6H2,1-2H3
InChIKeyUBCIMKZALZWLLR-UHFFFAOYSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole (CID 118488975) is 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole is CC(C)Cc1c(F)cc2c(c1Cl)CNC2.
What is the InChIKey of 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole?
The InChIKey is UBCIMKZALZWLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-7(2)3-9-11(14)4-8-5-15-6-10(8)12(9)13/h4,7,15H,3,5-6H2,1-2H3.
What are the key properties of 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole?
4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole has a molecular weight of 227.71 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-5-(2-methylpropyl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 118488975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).