3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one

C14H16F3NO — CID 134859798

IUPAC3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one
SMILESCC(C)N1C(=O)c2cc(C(F)(F)F)ccc2C1(C)C
InChIInChI=1S/C14H16F3NO/c1-8(2)18-12(19)10-7-9(14(15,16)17)5-6-11(10)13(18,3)4/h5-8H,1-4H3
InChIKeyJPCFLVLZVLQCRO-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.80
Rot. Bonds1

About 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one

3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one (PubChem CID 134859798) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one
PubChem CID134859798
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one
SMILESCC(C)N1C(=O)c2cc(C(F)(F)F)ccc2C1(C)C
InChIInChI=1S/C14H16F3NO/c1-8(2)18-12(19)10-7-9(14(15,16)17)5-6-11(10)13(18,3)4/h5-8H,1-4H3
InChIKeyJPCFLVLZVLQCRO-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one?
The IUPAC name of 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one (CID 134859798) is 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one.
What is the SMILES notation for 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one?
The canonical SMILES for 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one is CC(C)N1C(=O)c2cc(C(F)(F)F)ccc2C1(C)C.
What is the InChIKey of 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one?
The InChIKey is JPCFLVLZVLQCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-8(2)18-12(19)10-7-9(14(15,16)17)5-6-11(10)13(18,3)4/h5-8H,1-4H3.
What are the key properties of 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one?
3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one has a molecular weight of 271.28 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-propan-2-yl-6-(trifluoromethyl)isoindol-1-one is sourced from PubChem (CID 134859798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).