(2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide

C11H15BF3O- — CID 63678318

IUPAC(2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide
SMILESCCC(C)Oc1ccc(C)cc1[B-](F)(F)F
InChIInChI=1S/C11H15BF3O/c1-4-9(3)16-11-6-5-8(2)7-10(11)12(13,14)15/h5-7,9H,4H2,1-3H3/q-1
InChIKeyPNEDCGHLLMKLAH-UHFFFAOYSA-N
MW231.05 g/mol
LogP3.23
Rot. Bonds4

About (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide

(2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide (PubChem CID 63678318) has the molecular formula C11H15BF3O- and a molecular weight of 231.05 g/mol. Its IUPAC name is (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide.

Molecular Properties

Compound Name(2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide
PubChem CID63678318
Molecular FormulaC11H15BF3O-
Molecular Weight231.05 g/mol
Exact Mass231.12
IUPAC Name(2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide
SMILESCCC(C)Oc1ccc(C)cc1[B-](F)(F)F
InChIInChI=1S/C11H15BF3O/c1-4-9(3)16-11-6-5-8(2)7-10(11)12(13,14)15/h5-7,9H,4H2,1-3H3/q-1
InChIKeyPNEDCGHLLMKLAH-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

1-butan-2-yloxy-2-fluoro-4-methylbenzene
CID 59391433
1-butan-2-yloxy-2,4-dimethylbenzene;ethane
CID 142890016
2-butan-2-yloxy-1,4-dimethylbenzene
CID 20737129
2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
(1R)-1-(2-butan-2-yloxy-5-methylphenyl)ethanamine
CID 63367361
potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide
CID 63676021
[2-(ethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
CID 65369939
(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide
CID 83135004
3-(2-butan-2-yloxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801033
[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
CID 107900795
potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514502
N-[(2-butan-2-yloxy-5-methylphenyl)methyl]-2-methoxyethanamine
CID 63325059

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide?
The IUPAC name of (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide (CID 63678318) is (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide.
What is the SMILES notation for (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide?
The canonical SMILES for (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide is CCC(C)Oc1ccc(C)cc1[B-](F)(F)F.
What is the InChIKey of (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide?
The InChIKey is PNEDCGHLLMKLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BF3O/c1-4-9(3)16-11-6-5-8(2)7-10(11)12(13,14)15/h5-7,9H,4H2,1-3H3/q-1.
What are the key properties of (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide?
(2-butan-2-yloxy-5-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 (2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide is sourced from PubChem (CID 63678318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).