3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one

C18H15ClF3NO — CID 91131762

IUPAC3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one
SMILESCCN1C(=O)c2ccccc2C1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H15ClF3NO/c1-2-23-15(12-7-3-4-8-13(12)17(23)24)10-11-6-5-9-14(16(11)19)18(20,21)22/h3-9,15H,2,10H2,1H3
InChIKeyKGXIDPDMKPKSKK-UHFFFAOYSA-N
MW353.77 g/mol
LogP5.12
Rot. Bonds3

About 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one (PubChem CID 91131762) has the molecular formula C18H15ClF3NO and a molecular weight of 353.77 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one
PubChem CID91131762
Molecular FormulaC18H15ClF3NO
Molecular Weight353.77 g/mol
Exact Mass353.08
IUPAC Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one
SMILESCCN1C(=O)c2ccccc2C1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H15ClF3NO/c1-2-23-15(12-7-3-4-8-13(12)17(23)24)10-11-6-5-9-14(16(11)19)18(20,21)22/h3-9,15H,2,10H2,1H3
InChIKeyKGXIDPDMKPKSKK-UHFFFAOYSA-N
XLogP5.12
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 ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one?
The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one (CID 91131762) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one.
What is the SMILES notation for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one?
The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one is CCN1C(=O)c2ccccc2C1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one?
The InChIKey is KGXIDPDMKPKSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO/c1-2-23-15(12-7-3-4-8-13(12)17(23)24)10-11-6-5-9-14(16(11)19)18(20,21)22/h3-9,15H,2,10H2,1H3.
What are the key properties of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one?
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one has a molecular weight of 353.77 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one is sourced from PubChem (CID 91131762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).