2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one

C16H11ClF3NO3 — CID 129313493

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2cccc(O)c2C(O)N1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3NO3/c17-11-5-4-8(6-10(11)16(18,19)20)7-21-14(23)9-2-1-3-12(22)13(9)15(21)24/h1-6,15,22,24H,7H2
InChIKeyWXJJJPAMIYRTRY-UHFFFAOYSA-N
MW357.72 g/mol
LogP3.71
Rot. Bonds2

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one

2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one (PubChem CID 129313493) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one
PubChem CID129313493
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2cccc(O)c2C(O)N1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3NO3/c17-11-5-4-8(6-10(11)16(18,19)20)7-21-14(23)9-2-1-3-12(22)13(9)15(21)24/h1-6,15,22,24H,7H2
InChIKeyWXJJJPAMIYRTRY-UHFFFAOYSA-N
XLogP3.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one (CID 129313493) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one is O=C1c2cccc(O)c2C(O)N1Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one?
The InChIKey is WXJJJPAMIYRTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c17-11-5-4-8(6-10(11)16(18,19)20)7-21-14(23)9-2-1-3-12(22)13(9)15(21)24/h1-6,15,22,24H,7H2.
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one?
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one has a molecular weight of 357.72 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 129313493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).