5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one

C18H15ClF3NO — CID 11717332

IUPAC5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCc1ccc(CN2Cc3cc(Cl)cc(C(F)(F)F)c3C2=O)cc1
InChIInChI=1S/C18H15ClF3NO/c1-2-11-3-5-12(6-4-11)9-23-10-13-7-14(19)8-15(18(20,21)22)16(13)17(23)24/h3-8H,2,9-10H2,1H3
InChIKeyJQWDKDLRFTVGMF-UHFFFAOYSA-N
MW353.77 g/mol
LogP5.08
Rot. Bonds3

About 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one

5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 11717332) has the molecular formula C18H15ClF3NO and a molecular weight of 353.77 g/mol. Its IUPAC name is 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID11717332
Molecular FormulaC18H15ClF3NO
Molecular Weight353.77 g/mol
Exact Mass353.08
IUPAC Name5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCc1ccc(CN2Cc3cc(Cl)cc(C(F)(F)F)c3C2=O)cc1
InChIInChI=1S/C18H15ClF3NO/c1-2-11-3-5-12(6-4-11)9-23-10-13-7-14(19)8-15(18(20,21)22)16(13)17(23)24/h3-8H,2,9-10H2,1H3
InChIKeyJQWDKDLRFTVGMF-UHFFFAOYSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.77
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one (CID 11717332) is 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one is CCc1ccc(CN2Cc3cc(Cl)cc(C(F)(F)F)c3C2=O)cc1.
What is the InChIKey of 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JQWDKDLRFTVGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO/c1-2-11-3-5-12(6-4-11)9-23-10-13-7-14(19)8-15(18(20,21)22)16(13)17(23)24/h3-8H,2,9-10H2,1H3.
What are the key properties of 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 353.77 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 11717332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).