2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol

C14H12F3N3O2 — CID 123711844

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1Nc1ccc(C(F)(F)F)cn1)CCC=C2
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)8-5-6-11(18-7-8)19-20-12(21)9-3-1-2-4-10(9)13(20)22/h1,3,5-7,21-22H,2,4H2,(H,18,19)
InChIKeyQLLJSSHCJKWSDL-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.15
Rot. Bonds2

About 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol

2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol (PubChem CID 123711844) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol
PubChem CID123711844
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1Nc1ccc(C(F)(F)F)cn1)CCC=C2
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)8-5-6-11(18-7-8)19-20-12(21)9-3-1-2-4-10(9)13(20)22/h1,3,5-7,21-22H,2,4H2,(H,18,19)
InChIKeyQLLJSSHCJKWSDL-UHFFFAOYSA-N
XLogP3.15
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol (CID 123711844) is 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1Nc1ccc(C(F)(F)F)cn1)CCC=C2.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol?
The InChIKey is QLLJSSHCJKWSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)8-5-6-11(18-7-8)19-20-12(21)9-3-1-2-4-10(9)13(20)22/h1,3,5-7,21-22H,2,4H2,(H,18,19).
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol?
2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol has a molecular weight of 311.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 123711844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).