(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide

C13H19BF3O- — CID 63701534

IUPAC(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide
SMILESCCc1ccc(OC[B-](F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C13H19BF3O/c1-5-10-6-7-12(18-9-14(15,16)17)11(8-10)13(2,3)4/h6-8H,5,9H2,1-4H3/q-1
InChIKeyICXLRUFSEGOIMR-UHFFFAOYSA-N
MW259.10 g/mol
LogP4.31
Rot. Bonds4

About (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide

(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide (PubChem CID 63701534) has the molecular formula C13H19BF3O- and a molecular weight of 259.10 g/mol. Its IUPAC name is (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide
PubChem CID63701534
Molecular FormulaC13H19BF3O-
Molecular Weight259.10 g/mol
Exact Mass259.15
IUPAC Name(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide
SMILESCCc1ccc(OC[B-](F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C13H19BF3O/c1-5-10-6-7-12(18-9-14(15,16)17)11(8-10)13(2,3)4/h6-8H,5,9H2,1-4H3/q-1
InChIKeyICXLRUFSEGOIMR-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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

N-[2-(2-tert-butyl-4-ethylphenoxy)ethyl]-2-methylpropan-2-amine
CID 63476113
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
2-tert-butyl-1-(4-chlorobut-2-enoxy)-4-ethylbenzene
CID 77051207
5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile
CID 60673937
3-(2-tert-butyl-4-ethylphenoxy)-2-methyl-2-(methylamino)propan-1-ol
CID 64804713
2-[(2-tert-butyl-4-ethylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366667
2-(2-tert-butyl-4-ethylphenoxy)-1-cyclopropylethanol
CID 63907234
2-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]benzaldehyde
CID 20988456
1-ethoxy-4-ethyl-2-(trifluoromethyl)benzene
CID 118314791
4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 77005489
4-(2-tert-butyl-4-ethylphenoxy)-2-methyl-2-(methylamino)butan-1-ol
CID 64804920
6-[(2-tert-butyl-4-ethylphenoxy)methyl]pyridin-2-amine
CID 79234211

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide?
The IUPAC name of (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide (CID 63701534) is (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide.
What is the SMILES notation for (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide?
The canonical SMILES for (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide is CCc1ccc(OC[B-](F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide?
The InChIKey is ICXLRUFSEGOIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BF3O/c1-5-10-6-7-12(18-9-14(15,16)17)11(8-10)13(2,3)4/h6-8H,5,9H2,1-4H3/q-1.
What are the key properties of (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide?
(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide has a molecular weight of 259.10 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide is sourced from PubChem (CID 63701534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).