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

C16H12F3NO — CID 126550025

IUPAC6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
SMILESCc1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H12F3NO/c1-10-5-6-11-9-20(15(21)14(11)7-10)13-4-2-3-12(8-13)16(17,18)19/h2-8H,9H2,1H3
InChIKeyCYVOUZIEAKZUQY-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.17
Rot. Bonds1

About 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one

6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one (PubChem CID 126550025) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
PubChem CID126550025
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
SMILESCc1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H12F3NO/c1-10-5-6-11-9-20(15(21)14(11)7-10)13-4-2-3-12(8-13)16(17,18)19/h2-8H,9H2,1H3
InChIKeyCYVOUZIEAKZUQY-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one (CID 126550025) is 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one is Cc1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The InChIKey is CYVOUZIEAKZUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c1-10-5-6-11-9-20(15(21)14(11)7-10)13-4-2-3-12(8-13)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one has a molecular weight of 291.27 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 126550025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).