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

C18H15ClF3NO — CID 146286907

IUPAC1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2C1
InChIInChI=1S/C18H15ClF3NO/c1-2-17(24)23-9-12-4-3-11(7-13(12)10-23)15-6-5-14(8-16(15)19)18(20,21)22/h3-8H,2,9-10H2,1H3
InChIKeyKNNZZPMKHDEKGT-UHFFFAOYSA-N
MW353.77 g/mol
LogP5.28
Rot. Bonds2

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

1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 146286907) has the molecular formula C18H15ClF3NO and a molecular weight of 353.77 g/mol. Its IUPAC name is 1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID146286907
Molecular FormulaC18H15ClF3NO
Molecular Weight353.77 g/mol
Exact Mass353.08
IUPAC Name1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2C1
InChIInChI=1S/C18H15ClF3NO/c1-2-17(24)23-9-12-4-3-11(7-13(12)10-23)15-6-5-14(8-16(15)19)18(20,21)22/h3-8H,2,9-10H2,1H3
InChIKeyKNNZZPMKHDEKGT-UHFFFAOYSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.77
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134795343
1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736162
2-(3-chlorophenyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 134798089
[1-[[2-(3-Chloro-4-methylphenyl)phenyl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134801371
5-Chloro-2-(4-ethyl-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 11717332
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
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
5-Chloro-2-(4-fluoro-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 57949628
7-chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-3H-isoindol-1-one
CID 57949640

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of 1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one (CID 146286907) is 1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one is CCC(=O)N1Cc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2C1.
What is the InChIKey of 1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is KNNZZPMKHDEKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO/c1-2-17(24)23-9-12-4-3-11(7-13(12)10-23)15-6-5-14(8-16(15)19)18(20,21)22/h3-8H,2,9-10H2,1H3.
What are the key properties of 1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 353.77 g/mol, XLogP of 5.28, 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-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 146286907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).