7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol

C16H13F3N2O — CID 90898006

IUPAC7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol
SMILESCc1cc(-c2cccnc2)cc2cn(CC(F)(F)F)c(O)c12
InChIInChI=1S/C16H13F3N2O/c1-10-5-12(11-3-2-4-20-7-11)6-13-8-21(9-16(17,18)19)15(22)14(10)13/h2-8,22H,9H2,1H3
InChIKeySEMTXYISDJXDBT-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.28
Rot. Bonds2

About 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol

7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol (PubChem CID 90898006) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol
PubChem CID90898006
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol
SMILESCc1cc(-c2cccnc2)cc2cn(CC(F)(F)F)c(O)c12
InChIInChI=1S/C16H13F3N2O/c1-10-5-12(11-3-2-4-20-7-11)6-13-8-21(9-16(17,18)19)15(22)14(10)13/h2-8,22H,9H2,1H3
InChIKeySEMTXYISDJXDBT-UHFFFAOYSA-N
XLogP4.28
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol?
The IUPAC name of 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol (CID 90898006) is 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol.
What is the SMILES notation for 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol?
The canonical SMILES for 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol is Cc1cc(-c2cccnc2)cc2cn(CC(F)(F)F)c(O)c12.
What is the InChIKey of 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol?
The InChIKey is SEMTXYISDJXDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c1-10-5-12(11-3-2-4-20-7-11)6-13-8-21(9-16(17,18)19)15(22)14(10)13/h2-8,22H,9H2,1H3.
What are the key properties of 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol?
7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol has a molecular weight of 306.29 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol is sourced from PubChem (CID 90898006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).