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

C17H14ClF2NO — CID 146286909

IUPAC1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(-c3cc(F)c(F)cc3Cl)cc2C1
InChIInChI=1S/C17H14ClF2NO/c1-2-17(22)21-8-11-4-3-10(5-12(11)9-21)13-6-15(19)16(20)7-14(13)18/h3-7H,2,8-9H2,1H3
InChIKeyGSNHKDXLEKLOEH-UHFFFAOYSA-N
MW321.75 g/mol
LogP4.54
Rot. Bonds2

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

1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 146286909) has the molecular formula C17H14ClF2NO and a molecular weight of 321.75 g/mol. Its IUPAC name is 1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID146286909
Molecular FormulaC17H14ClF2NO
Molecular Weight321.75 g/mol
Exact Mass321.07
IUPAC Name1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(-c3cc(F)c(F)cc3Cl)cc2C1
InChIInChI=1S/C17H14ClF2NO/c1-2-17(22)21-8-11-4-3-10(5-12(11)9-21)13-6-15(19)16(20)7-14(13)18/h3-7H,2,8-9H2,1H3
InChIKeyGSNHKDXLEKLOEH-UHFFFAOYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-2-(4-ethyl-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 11717332
N-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 22660881
N-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 22660939
N-[3-(2-chlorophenyl)propyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 22660970
1-[5-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 49787508
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
7-Chloro-5-ethyl-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949529
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
7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
CID 57949737

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of 1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one (CID 146286909) is 1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one is CCC(=O)N1Cc2ccc(-c3cc(F)c(F)cc3Cl)cc2C1.
What is the InChIKey of 1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is GSNHKDXLEKLOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO/c1-2-17(22)21-8-11-4-3-10(5-12(11)9-21)13-6-15(19)16(20)7-14(13)18/h3-7H,2,8-9H2,1H3.
What are the key properties of 1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 321.75 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-4,5-difluorophenyl)-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 146286909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).