1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one

C17H15ClFNO — CID 146286941

IUPAC1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(-c3ccc(Cl)c(F)c3)cc2C1
InChIInChI=1S/C17H15ClFNO/c1-2-17(21)20-9-13-4-3-11(7-14(13)10-20)12-5-6-15(18)16(19)8-12/h3-8H,2,9-10H2,1H3
InChIKeyLLCBRIRXMGLYMS-UHFFFAOYSA-N
MW303.76 g/mol
LogP4.40
Rot. Bonds2

About 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one

1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 146286941) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID146286941
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(-c3ccc(Cl)c(F)c3)cc2C1
InChIInChI=1S/C17H15ClFNO/c1-2-17(21)20-9-13-4-3-11(7-14(13)10-20)12-5-6-15(18)16(19)8-12/h3-8H,2,9-10H2,1H3
InChIKeyLLCBRIRXMGLYMS-UHFFFAOYSA-N
XLogP4.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,3aS,7R,7aS)-2-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 73437633
2-(4-Chlorophenyl)-1-[2-(2-methylphenyl)pyrrolidin-1-YL]ethan-1-one
CID 50747303
5-Chloro-2-(4-ethyl-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 11717332
N-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 22660893
2-[(1S)-1-(4-chlorophenyl)ethyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one
CID 57949328
7-chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-3H-isoindol-1-one
CID 57949344
2-[(4-chlorophenyl)methyl]-5-fluoro-7-methyl-3H-isoindol-1-one
CID 57949359
5-Fluoro-2-(4-chloro-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 57949441
5-chloro-2-[(4-fluorophenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949539
7-Chloro-5-ethyl-2-(4-fluoro-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949546
2-[(4-chlorophenyl)methyl]-4-fluoro-3H-isoindol-1-one
CID 57949554
2-[(4-chlorophenyl)methyl]-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile
CID 57949561

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one (CID 146286941) is 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one is CCC(=O)N1Cc2ccc(-c3ccc(Cl)c(F)c3)cc2C1.
What is the InChIKey of 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is LLCBRIRXMGLYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO/c1-2-17(21)20-9-13-4-3-11(7-14(13)10-20)12-5-6-15(18)16(19)8-12/h3-8H,2,9-10H2,1H3.
What are the key properties of 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 303.76 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-fluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 146286941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).