[1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate

C12H12F3NO4 — CID 174518528

IUPAC[1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate
SMILESCC(=O)OCN1C(O)c2ccc(C(F)(F)F)cc2C1O
InChIInChI=1S/C12H12F3NO4/c1-6(17)20-5-16-10(18)8-3-2-7(12(13,14)15)4-9(8)11(16)19/h2-4,10-11,18-19H,5H2,1H3
InChIKeyNASVXBCZVOQXFU-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.52
Rot. Bonds2

About [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate

[1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate (PubChem CID 174518528) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate.

Molecular Properties

Compound Name[1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate
PubChem CID174518528
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name[1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate
SMILESCC(=O)OCN1C(O)c2ccc(C(F)(F)F)cc2C1O
InChIInChI=1S/C12H12F3NO4/c1-6(17)20-5-16-10(18)8-3-2-7(12(13,14)15)4-9(8)11(16)19/h2-4,10-11,18-19H,5H2,1H3
InChIKeyNASVXBCZVOQXFU-UHFFFAOYSA-N
XLogP1.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
2-[4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethyl acetate
CID 91748165
[2-chloro-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl acetate
CID 151692476
2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate
CID 67742499
2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 154072011
N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide
CID 110449061
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate
CID 21499904
acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate
CID 156828467

Frequently Asked Questions

What is the IUPAC name of [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate?
The IUPAC name of [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate (CID 174518528) is [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate.
What is the SMILES notation for [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate?
The canonical SMILES for [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate is CC(=O)OCN1C(O)c2ccc(C(F)(F)F)cc2C1O.
What is the InChIKey of [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate?
The InChIKey is NASVXBCZVOQXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-6(17)20-5-16-10(18)8-3-2-7(12(13,14)15)4-9(8)11(16)19/h2-4,10-11,18-19H,5H2,1H3.
What are the key properties of [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate?
[1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate has a molecular weight of 291.23 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl acetate is sourced from PubChem (CID 174518528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).