potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide

C12H16BF3KN — CID 106745772

IUPACpotassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(CC)c1cccc(C)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C12H16BF3N.K/c1-4-17(9-11(3)13(14,15)16)12-7-5-6-10(2)8-12;/h5-8H,3-4,9H2,1-2H3;/q-1;+1
InChIKeyWYHYUNUWZFFVBT-UHFFFAOYSA-N
MW281.17 g/mol
LogP0.77
Rot. Bonds5

About potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide

potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106745772) has the molecular formula C12H16BF3KN and a molecular weight of 281.17 g/mol. Its IUPAC name is potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106745772
Molecular FormulaC12H16BF3KN
Molecular Weight281.17 g/mol
Exact Mass281.10
IUPAC Namepotassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(CC)c1cccc(C)c1)[B-](F)(F)F.[K+]
InChIInChI=1S/C12H16BF3N.K/c1-4-17(9-11(3)13(14,15)16)12-7-5-6-10(2)8-12;/h5-8H,3-4,9H2,1-2H3;/q-1;+1
InChIKeyWYHYUNUWZFFVBT-UHFFFAOYSA-N
XLogP0.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.17
LogP ≤ 50.77
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-(N-ethyl-3-methylanilino)pentan-2-one
CID 62044649
2-(N-ethyl-3-methylanilino)-1-(2-methylphenyl)ethanone
CID 61102989
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
2-(N-ethyl-3-methylanilino)ethanimidamide
CID 61075863
N-(3-chlorophenyl)-2-(N-ethyl-3-methylanilino)acetamide
CID 109008467
2-(N-ethyl-3-methylanilino)-1-(4-iodophenyl)ethanone
CID 63566987
ethane;2-(N-ethyl-3-methylanilino)ethanol
CID 142945476
2-(N-ethyl-3-methylanilino)-N,N-dipropylacetamide
CID 109006691
1-(N-ethyl-3-methylanilino)-3-methoxypropan-2-one
CID 107507164
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
1-(N-ethyl-3-methylanilino)-2-methylpropan-2-ol
CID 61101851

Frequently Asked Questions

What is the IUPAC name of potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide (CID 106745772) is potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide is C=C(CN(CC)c1cccc(C)c1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is WYHYUNUWZFFVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N.K/c1-4-17(9-11(3)13(14,15)16)12-7-5-6-10(2)8-12;/h5-8H,3-4,9H2,1-2H3;/q-1;+1.
What are the key properties of potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide?
potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 281.17 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106745772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).