1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine

C12H11BF3N — CID 162269597

IUPAC1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine
SMILESCB1C(c2cc(F)c(F)c(F)c2)=CC=CN1C
InChIInChI=1S/C12H11BF3N/c1-13-9(4-3-5-17(13)2)8-6-10(14)12(16)11(15)7-8/h3-7H,1-2H3
InChIKeyIARVZSXHSGWCHX-UHFFFAOYSA-N
MW237.03 g/mol
LogP3.11
Rot. Bonds1

About 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine

1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine (PubChem CID 162269597) has the molecular formula C12H11BF3N and a molecular weight of 237.03 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine.

Molecular Properties

Compound Name1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine
PubChem CID162269597
Molecular FormulaC12H11BF3N
Molecular Weight237.03 g/mol
Exact Mass237.09
IUPAC Name1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine
SMILESCB1C(c2cc(F)c(F)c(F)c2)=CC=CN1C
InChIInChI=1S/C12H11BF3N/c1-13-9(4-3-5-17(13)2)8-6-10(14)12(16)11(15)7-8/h3-7H,1-2H3
InChIKeyIARVZSXHSGWCHX-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.03
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine?
The IUPAC name of 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine (CID 162269597) is 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine.
What is the SMILES notation for 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine?
The canonical SMILES for 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine is CB1C(c2cc(F)c(F)c(F)c2)=CC=CN1C.
What is the InChIKey of 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine?
The InChIKey is IARVZSXHSGWCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BF3N/c1-13-9(4-3-5-17(13)2)8-6-10(14)12(16)11(15)7-8/h3-7H,1-2H3.
What are the key properties of 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine?
1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine has a molecular weight of 237.03 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3,4,5-trifluorophenyl)azaborinine is sourced from PubChem (CID 162269597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).