4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one

C21H20F3NO — CID 157351686

IUPAC4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one
SMILESCC(C)CCC(=O)c1cccc(-c2cc(C(F)(F)F)cc3c2C=NC3)c1
InChIInChI=1S/C21H20F3NO/c1-13(2)6-7-20(26)15-5-3-4-14(8-15)18-10-17(21(22,23)24)9-16-11-25-12-19(16)18/h3-5,8-10,12-13H,6-7,11H2,1-2H3
InChIKeyBHPMRWMUSMPFQI-UHFFFAOYSA-N
MW359.39 g/mol
LogP5.92
Rot. Bonds5

About 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one

4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one (PubChem CID 157351686) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one
PubChem CID157351686
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one
SMILESCC(C)CCC(=O)c1cccc(-c2cc(C(F)(F)F)cc3c2C=NC3)c1
InChIInChI=1S/C21H20F3NO/c1-13(2)6-7-20(26)15-5-3-4-14(8-15)18-10-17(21(22,23)24)9-16-11-25-12-19(16)18/h3-5,8-10,12-13H,6-7,11H2,1-2H3
InChIKeyBHPMRWMUSMPFQI-UHFFFAOYSA-N
XLogP5.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one?
The IUPAC name of 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one (CID 157351686) is 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one is CC(C)CCC(=O)c1cccc(-c2cc(C(F)(F)F)cc3c2C=NC3)c1.
What is the InChIKey of 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one?
The InChIKey is BHPMRWMUSMPFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO/c1-13(2)6-7-20(26)15-5-3-4-14(8-15)18-10-17(21(22,23)24)9-16-11-25-12-19(16)18/h3-5,8-10,12-13H,6-7,11H2,1-2H3.
What are the key properties of 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one?
4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one has a molecular weight of 359.39 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]pentan-1-one is sourced from PubChem (CID 157351686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).