(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H13ClF3NO4 — CID 98104150

IUPAC(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C17H13ClF3NO4/c1-15-4-5-16(7-23,26-15)12-11(15)13(24)22(14(12)25)10-6-8(17(19,20)21)2-3-9(10)18/h2-6,11-12,23H,7H2,1H3/t11-,12-,15+,16-/m1/s1
InChIKeyPPIVCBCOLCHEFG-AVRGHOLYSA-N
MW387.74 g/mol
LogP2.55
Rot. Bonds2

About (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98104150) has the molecular formula C17H13ClF3NO4 and a molecular weight of 387.74 g/mol. Its IUPAC name is (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98104150
Molecular FormulaC17H13ClF3NO4
Molecular Weight387.74 g/mol
Exact Mass387.05
IUPAC Name(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C17H13ClF3NO4/c1-15-4-5-16(7-23,26-15)12-11(15)13(24)22(14(12)25)10-6-8(17(19,20)21)2-3-9(10)18/h2-6,11-12,23H,7H2,1H3/t11-,12-,15+,16-/m1/s1
InChIKeyPPIVCBCOLCHEFG-AVRGHOLYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (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) is (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PPIVCBCOLCHEFG-AVRGHOLYSA-N. The full InChI is InChI=1S/C17H13ClF3NO4/c1-15-4-5-16(7-23,26-15)12-11(15)13(24)22(14(12)25)10-6-8(17(19,20)21)2-3-9(10)18/h2-6,11-12,23H,7H2,1H3/t11-,12-,15+,16-/m1/s1.
What are the key properties of (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 387.74 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98104150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).