1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine

C13H13BF3N — CID 102434820

IUPAC1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine
SMILESCCN1C=CC=CB1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13BF3N/c1-2-18-10-4-3-9-14(18)12-7-5-11(6-8-12)13(15,16)17/h3-10H,2H2,1H3
InChIKeyNICRGWQVLRXUBK-UHFFFAOYSA-N
MW251.06 g/mol
LogP2.85
Rot. Bonds2

About 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine

1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine (PubChem CID 102434820) has the molecular formula C13H13BF3N and a molecular weight of 251.06 g/mol. Its IUPAC name is 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine.

Molecular Properties

Compound Name1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine
PubChem CID102434820
Molecular FormulaC13H13BF3N
Molecular Weight251.06 g/mol
Exact Mass251.11
IUPAC Name1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine
SMILESCCN1C=CC=CB1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13BF3N/c1-2-18-10-4-3-9-14(18)12-7-5-11(6-8-12)13(15,16)17/h3-10H,2H2,1H3
InChIKeyNICRGWQVLRXUBK-UHFFFAOYSA-N
XLogP2.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-phenyl-2H-pyridine
CID 188614
Tert-butyl-dimethyl-[2-methyl-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]silane
CID 157806001
E-2-(N,N-dimethylamino)-1-phenylethene
CID 10942592
1-Ethyl-2-(4-fluorophenyl)azaborinine
CID 102434819
(Z)-1-fluoro-N,N-dimethyl-2-phenylethenamine
CID 134986277
N-[(E)-2-(3-fluorophenyl)ethenyl]-N-propylpropan-1-amine
CID 146169489
1-(4-Fluorophenyl)azaborinino[1,2-a]azaborinine
CID 162409563
1-[4-(Trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine
CID 162409564
Tert-butyl-dimethyl-[2-[4-(trifluoromethyl)phenyl]azaborinin-1-yl]silane
CID 162411387
(E)-N,N-Diethyl-2-phenylethenamine
CID 12485492
Diethylstyrylamine
CID 12773281
N,N-Dimethyl-2-phenylethen-1-amine
CID 23277871

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine?
The IUPAC name of 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine (CID 102434820) is 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine.
What is the SMILES notation for 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine?
The canonical SMILES for 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine is CCN1C=CC=CB1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine?
The InChIKey is NICRGWQVLRXUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BF3N/c1-2-18-10-4-3-9-14(18)12-7-5-11(6-8-12)13(15,16)17/h3-10H,2H2,1H3.
What are the key properties of 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine?
1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine has a molecular weight of 251.06 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(trifluoromethyl)phenyl]azaborinine is sourced from PubChem (CID 102434820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).