2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one

C16H14F3NO3 — CID 166409301

IUPAC2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one
SMILESCc1occ(C(F)(F)F)c1COc1ccc2c(c1)CN(C)C2=O
InChIInChI=1S/C16H14F3NO3/c1-9-13(14(8-22-9)16(17,18)19)7-23-11-3-4-12-10(5-11)6-20(2)15(12)21/h3-5,8H,6-7H2,1-2H3
InChIKeyLIIIQBSUWLWJCO-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.77
Rot. Bonds3

About 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one

2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one (PubChem CID 166409301) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one
PubChem CID166409301
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one
SMILESCc1occ(C(F)(F)F)c1COc1ccc2c(c1)CN(C)C2=O
InChIInChI=1S/C16H14F3NO3/c1-9-13(14(8-22-9)16(17,18)19)7-23-11-3-4-12-10(5-11)6-20(2)15(12)21/h3-5,8H,6-7H2,1-2H3
InChIKeyLIIIQBSUWLWJCO-UHFFFAOYSA-N
XLogP3.77
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one (CID 166409301) is 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one is Cc1occ(C(F)(F)F)c1COc1ccc2c(c1)CN(C)C2=O.
What is the InChIKey of 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one?
The InChIKey is LIIIQBSUWLWJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-9-13(14(8-22-9)16(17,18)19)7-23-11-3-4-12-10(5-11)6-20(2)15(12)21/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one?
2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one has a molecular weight of 325.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 166409301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).