3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide

C13H17BF3O- — CID 106746598

IUPAC3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(COc1ccccc1C(C)CC)[B-](F)(F)F
InChIInChI=1S/C13H17BF3O/c1-4-10(2)12-7-5-6-8-13(12)18-9-11(3)14(15,16)17/h5-8,10H,3-4,9H2,1-2H3/q-1
InChIKeyKQILAROZTNZHLN-UHFFFAOYSA-N
MW257.08 g/mol
LogP4.52
Rot. Bonds6

About 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide

3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746598) has the molecular formula C13H17BF3O- and a molecular weight of 257.08 g/mol. Its IUPAC name is 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746598
Molecular FormulaC13H17BF3O-
Molecular Weight257.08 g/mol
Exact Mass257.13
IUPAC Name3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(COc1ccccc1C(C)CC)[B-](F)(F)F
InChIInChI=1S/C13H17BF3O/c1-4-10(2)12-7-5-6-8-13(12)18-9-11(3)14(15,16)17/h5-8,10H,3-4,9H2,1-2H3/q-1
InChIKeyKQILAROZTNZHLN-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 54.52
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

2-[(2-butan-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 103066748
potassium 3-(2-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide
CID 106746703
2-(2-butan-2-ylphenoxy)-1-(2-chlorophenyl)ethanone
CID 43413875
2-(2-butan-2-ylphenoxy)-N-(4-fluorophenyl)acetamide
CID 2950014
N-(2-aminoethyl)-2-(2-butan-2-ylphenoxy)acetamide
CID 61207891
potassium trifluoro-[3-[2-(trifluoromethyl)phenoxy]prop-1-en-2-yl]boranuide
CID 106746513
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833563
2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833562
2-(2-butan-2-ylphenoxy)-1-(4-methylphenyl)ethanone
CID 43413886
2-(2-butan-2-ylphenoxy)ethanolate
CID 164822470
ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate
CID 60644082
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 922510

Frequently Asked Questions

What is the IUPAC name of 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide (CID 106746598) is 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide is C=C(COc1ccccc1C(C)CC)[B-](F)(F)F.
What is the InChIKey of 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is KQILAROZTNZHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3O/c1-4-10(2)12-7-5-6-8-13(12)18-9-11(3)14(15,16)17/h5-8,10H,3-4,9H2,1-2H3/q-1.
What are the key properties of 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide?
3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 257.08 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butan-2-ylphenoxy)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).