1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid

C19H22F3NO3 — CID 121303568

IUPAC1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid
SMILESCC1(C)c2ccc(C(=O)O)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H22F3NO3/c1-18(2)15-8-5-12(17(25)26)9-14(15)16(24)23(18)10-11-3-6-13(7-4-11)19(20,21)22/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3,(H,25,26)
InChIKeyUJNUFPSVNVEYSV-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.44
Rot. Bonds3

About 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid

1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid (PubChem CID 121303568) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid
PubChem CID121303568
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid
SMILESCC1(C)c2ccc(C(=O)O)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H22F3NO3/c1-18(2)15-8-5-12(17(25)26)9-14(15)16(24)23(18)10-11-3-6-13(7-4-11)19(20,21)22/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3,(H,25,26)
InChIKeyUJNUFPSVNVEYSV-UHFFFAOYSA-N
XLogP4.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid?
The IUPAC name of 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid (CID 121303568) is 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid is CC1(C)c2ccc(C(=O)O)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid?
The InChIKey is UJNUFPSVNVEYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-18(2)15-8-5-12(17(25)26)9-14(15)16(24)23(18)10-11-3-6-13(7-4-11)19(20,21)22/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3,(H,25,26).
What are the key properties of 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid?
1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid has a molecular weight of 369.38 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-oxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 121303568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).