[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide

C13H19BF3O- — CID 83134295

IUPAC[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide
SMILESCc1cc(OCCC(C)(C)C)ccc1[B-](F)(F)F
InChIInChI=1S/C13H19BF3O/c1-10-9-11(18-8-7-13(2,3)4)5-6-12(10)14(15,16)17/h5-6,9H,7-8H2,1-4H3/q-1
InChIKeyIGFSHTFMWYKICA-UHFFFAOYSA-N
MW259.10 g/mol
LogP3.86
Rot. Bonds4

About [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide

[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide (PubChem CID 83134295) has the molecular formula C13H19BF3O- and a molecular weight of 259.10 g/mol. Its IUPAC name is [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide
PubChem CID83134295
Molecular FormulaC13H19BF3O-
Molecular Weight259.10 g/mol
Exact Mass259.15
IUPAC Name[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide
SMILESCc1cc(OCCC(C)(C)C)ccc1[B-](F)(F)F
InChIInChI=1S/C13H19BF3O/c1-10-9-11(18-8-7-13(2,3)4)5-6-12(10)14(15,16)17/h5-6,9H,7-8H2,1-4H3/q-1
InChIKeyIGFSHTFMWYKICA-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 53.86
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

[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140697
potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
CID 83140428
trifluoro-[4-[3-(2-methoxyethoxy)propoxy]-2-methylphenyl]boranuide
CID 103410555
trifluoro-[2-methyl-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
CID 83137045
trifluoro-[4-[2-(3-methoxypropoxy)ethoxy]-2-methylphenyl]boranuide
CID 103180931
4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
CID 81282280
potassium [4-(cyclopropylmethoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140603
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide
CID 83140518
[4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide
CID 106439052
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
[4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
CID 113347343

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide?
The IUPAC name of [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide (CID 83134295) is [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide.
What is the SMILES notation for [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide?
The canonical SMILES for [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide is Cc1cc(OCCC(C)(C)C)ccc1[B-](F)(F)F.
What is the InChIKey of [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide?
The InChIKey is IGFSHTFMWYKICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BF3O/c1-10-9-11(18-8-7-13(2,3)4)5-6-12(10)14(15,16)17/h5-6,9H,7-8H2,1-4H3/q-1.
What are the key properties of [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide?
[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide has a molecular weight of 259.10 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide is sourced from PubChem (CID 83134295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).