2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine

C14H12ClFN2 — CID 43370015

IUPAC2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine
SMILESNc1ccc2c(c1)CN(c1ccc(F)cc1Cl)C2
InChIInChI=1S/C14H12ClFN2/c15-13-6-11(16)2-4-14(13)18-7-9-1-3-12(17)5-10(9)8-18/h1-6H,7-8,17H2
InChIKeyQHKHDEWXCDIBHD-UHFFFAOYSA-N
MW262.72 g/mol
LogP3.58
Rot. Bonds1

About 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine

2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine (PubChem CID 43370015) has the molecular formula C14H12ClFN2 and a molecular weight of 262.72 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine
PubChem CID43370015
Molecular FormulaC14H12ClFN2
Molecular Weight262.72 g/mol
Exact Mass262.07
IUPAC Name2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine
SMILESNc1ccc2c(c1)CN(c1ccc(F)cc1Cl)C2
InChIInChI=1S/C14H12ClFN2/c15-13-6-11(16)2-4-14(13)18-7-9-1-3-12(17)5-10(9)8-18/h1-6H,7-8,17H2
InChIKeyQHKHDEWXCDIBHD-UHFFFAOYSA-N
XLogP3.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine (CID 43370015) is 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine is Nc1ccc2c(c1)CN(c1ccc(F)cc1Cl)C2.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine?
The InChIKey is QHKHDEWXCDIBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2/c15-13-6-11(16)2-4-14(13)18-7-9-1-3-12(17)5-10(9)8-18/h1-6H,7-8,17H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine?
2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine has a molecular weight of 262.72 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 43370015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).