4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile

C14H5F3N2O2 — CID 90015593

IUPAC4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H5F3N2O2/c15-9-1-6(2-10(16)13(9)17)12-7(4-18)3-11(20)14(21)8(12)5-19/h1-3,20-21H
InChIKeyBRAMRFWKZTXEEK-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.93
Rot. Bonds1

About 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile

4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile (PubChem CID 90015593) has the molecular formula C14H5F3N2O2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile
PubChem CID90015593
Molecular FormulaC14H5F3N2O2
Molecular Weight290.20 g/mol
Exact Mass290.03
IUPAC Name4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H5F3N2O2/c15-9-1-6(2-10(16)13(9)17)12-7(4-18)3-11(20)14(21)8(12)5-19/h1-3,20-21H
InChIKeyBRAMRFWKZTXEEK-UHFFFAOYSA-N
XLogP2.93
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile (CID 90015593) is 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile is N#Cc1cc(O)c(O)c(C#N)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile?
The InChIKey is BRAMRFWKZTXEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F3N2O2/c15-9-1-6(2-10(16)13(9)17)12-7(4-18)3-11(20)14(21)8(12)5-19/h1-3,20-21H.
What are the key properties of 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile has a molecular weight of 290.20 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).