(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide

C11H15BF3O- — CID 83135004

IUPAC(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide
SMILESCCC(C)Oc1ccc([B-](F)(F)F)c(C)c1
InChIInChI=1S/C11H15BF3O/c1-4-9(3)16-10-5-6-11(8(2)7-10)12(13,14)15/h5-7,9H,4H2,1-3H3/q-1
InChIKeyNSRIFELOICDJMN-UHFFFAOYSA-N
MW231.05 g/mol
LogP3.23
Rot. Bonds4

About (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide

(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide (PubChem CID 83135004) has the molecular formula C11H15BF3O- and a molecular weight of 231.05 g/mol. Its IUPAC name is (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide.

Molecular Properties

Compound Name(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide
PubChem CID83135004
Molecular FormulaC11H15BF3O-
Molecular Weight231.05 g/mol
Exact Mass231.12
IUPAC Name(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide
SMILESCCC(C)Oc1ccc([B-](F)(F)F)c(C)c1
InChIInChI=1S/C11H15BF3O/c1-4-9(3)16-10-5-6-11(8(2)7-10)12(13,14)15/h5-7,9H,4H2,1-3H3/q-1
InChIKeyNSRIFELOICDJMN-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 53.23
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

trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide
CID 107896223
2-bromo-4-butan-2-yloxy-1-methylbenzene
CID 127004858
(2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide
CID 63678318
trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
CID 83137045
[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140697
potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
CID 83140428
3-(4-butan-2-yloxy-2-methylphenyl)prop-2-yn-1-ol
CID 83134235
N-[2-(3,4-dimethylphenoxy)propyl]butan-2-amine
CID 55092854
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
trifluoro-(2-fluoro-4-propan-2-yloxyphenyl)boranuide
CID 65202687
4-(3,4-dimethylphenoxy)-N-ethylpentan-2-amine
CID 64707887
1-butan-2-yloxy-4-chlorobenzene
CID 14121698

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide?
The IUPAC name of (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide (CID 83135004) is (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide.
What is the SMILES notation for (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide?
The canonical SMILES for (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide is CCC(C)Oc1ccc([B-](F)(F)F)c(C)c1.
What is the InChIKey of (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide?
The InChIKey is NSRIFELOICDJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BF3O/c1-4-9(3)16-10-5-6-11(8(2)7-10)12(13,14)15/h5-7,9H,4H2,1-3H3/q-1.
What are the key properties of (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide?
(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide has a molecular weight of 231.05 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide is sourced from PubChem (CID 83135004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).