(5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone

C15H12ClFN2O — CID 107997623

IUPAC(5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone
SMILESNc1ccc2c(c1)CN(C(=O)c1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C15H12ClFN2O/c16-13-4-2-9(6-14(13)17)15(20)19-7-10-1-3-12(18)5-11(10)8-19/h1-6H,7-8,18H2
InChIKeyVODKVXKSAXTHQT-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.22
Rot. Bonds1

About (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone

(5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone (PubChem CID 107997623) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone.

Molecular Properties

Compound Name(5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone
PubChem CID107997623
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name(5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone
SMILESNc1ccc2c(c1)CN(C(=O)c1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C15H12ClFN2O/c16-13-4-2-9(6-14(13)17)15(20)19-7-10-1-3-12(18)5-11(10)8-19/h1-6H,7-8,18H2
InChIKeyVODKVXKSAXTHQT-UHFFFAOYSA-N
XLogP3.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone
CID 66000487
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
(5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone
CID 107971057
(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone
CID 104850614
(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone
CID 66000096
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
4-chloro-3-fluoroaniline
CID 2736511
(5-amino-2,3-dihydroindol-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82875817
(5-amino-1,3-dihydroisoindol-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721484
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113343512
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612

Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone?
The IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone (CID 107997623) is (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone.
What is the SMILES notation for (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone?
The canonical SMILES for (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone is Nc1ccc2c(c1)CN(C(=O)c1ccc(Cl)c(F)c1)C2.
What is the InChIKey of (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone?
The InChIKey is VODKVXKSAXTHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c16-13-4-2-9(6-14(13)17)15(20)19-7-10-1-3-12(18)5-11(10)8-19/h1-6H,7-8,18H2.
What are the key properties of (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone?
(5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone has a molecular weight of 290.73 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone is sourced from PubChem (CID 107997623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).