2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one

C16H13ClF3NO3 — CID 162552749

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one
SMILESCC12C=CC(O1)C1C(O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C12
InChIInChI=1S/C16H13ClF3NO3/c1-15-5-4-10(24-15)11-12(15)14(23)21(13(11)22)9-6-7(16(18,19)20)2-3-8(9)17/h2-6,10-13,22H,1H3
InChIKeySBXRSTIMUKYXDB-UHFFFAOYSA-N
MW359.73 g/mol
LogP2.98
Rot. Bonds1

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one

2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one (PubChem CID 162552749) has the molecular formula C16H13ClF3NO3 and a molecular weight of 359.73 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one
PubChem CID162552749
Molecular FormulaC16H13ClF3NO3
Molecular Weight359.73 g/mol
Exact Mass359.05
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one
SMILESCC12C=CC(O1)C1C(O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C12
InChIInChI=1S/C16H13ClF3NO3/c1-15-5-4-10(24-15)11-12(15)14(23)21(13(11)22)9-6-7(16(18,19)20)2-3-8(9)17/h2-6,10-13,22H,1H3
InChIKeySBXRSTIMUKYXDB-UHFFFAOYSA-N
XLogP2.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98068470
(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104150
(1S,5S,6R,7R)-3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11889698
[[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98068514
(1R,2R,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1351973
(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11860421
2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2856238
(1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 97267867
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4R,7S,7aR)-7-methyl-2-[2-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126309422
(1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7453480
(1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11885376

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one (CID 162552749) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one is CC12C=CC(O1)C1C(O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C12.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one?
The InChIKey is SBXRSTIMUKYXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3/c1-15-5-4-10(24-15)11-12(15)14(23)21(13(11)22)9-6-7(16(18,19)20)2-3-8(9)17/h2-6,10-13,22H,1H3.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one?
2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one has a molecular weight of 359.73 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-7-methyl-3,3a,4,7a-tetrahydro-4,7-epoxyisoindol-1-one is sourced from PubChem (CID 162552749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).