1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid

C19H16F3NO3 — CID 146198534

IUPAC1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid
SMILESCC1(C)c2cccc(C(=O)O)c2CN1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3/c1-18(2)15-5-3-4-13(17(25)26)14(15)10-23(18)16(24)11-6-8-12(9-7-11)19(20,21)22/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeySFBPSTDEILZHKE-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.29
Rot. Bonds2

About 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid

1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid (PubChem CID 146198534) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid
PubChem CID146198534
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid
SMILESCC1(C)c2cccc(C(=O)O)c2CN1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3/c1-18(2)15-5-3-4-13(17(25)26)14(15)10-23(18)16(24)11-6-8-12(9-7-11)19(20,21)22/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeySFBPSTDEILZHKE-UHFFFAOYSA-N
XLogP4.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,2-trimethyl-3H-isoindole-4-carboxylic acid
CID 175349699
2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid
CID 146198551
(3,3-dimethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 79014932
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586250
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
1,1-dimethyl-2,3-dihydroindene-4-carboxylic acid
CID 600258
1,1,2-trimethyl-3H-isoindole-4-carboxamide
CID 175542528
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55836982
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
(7-methyl-2,3-dihydroindol-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 112835706

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid?
The IUPAC name of 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid (CID 146198534) is 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid is CC1(C)c2cccc(C(=O)O)c2CN1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid?
The InChIKey is SFBPSTDEILZHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-18(2)15-5-3-4-13(17(25)26)14(15)10-23(18)16(24)11-6-8-12(9-7-11)19(20,21)22/h3-9H,10H2,1-2H3,(H,25,26).
What are the key properties of 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid?
1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid has a molecular weight of 363.34 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindole-4-carboxylic acid is sourced from PubChem (CID 146198534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).