trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide

C13H17BF3O- — CID 106746550

IUPACtrifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide
SMILESC=C(COc1cc(C)ccc1C(C)C)[B-](F)(F)F
InChIInChI=1S/C13H17BF3O/c1-9(2)12-6-5-10(3)7-13(12)18-8-11(4)14(15,16)17/h5-7,9H,4,8H2,1-3H3/q-1
InChIKeyIZJQVFIEGOFFFS-UHFFFAOYSA-N
MW257.08 g/mol
LogP4.44
Rot. Bonds5

About trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide

trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide (PubChem CID 106746550) has the molecular formula C13H17BF3O- and a molecular weight of 257.08 g/mol. Its IUPAC name is trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide
PubChem CID106746550
Molecular FormulaC13H17BF3O-
Molecular Weight257.08 g/mol
Exact Mass257.13
IUPAC Nametrifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide
SMILESC=C(COc1cc(C)ccc1C(C)C)[B-](F)(F)F
InChIInChI=1S/C13H17BF3O/c1-9(2)12-6-5-10(3)7-13(12)18-8-11(4)14(15,16)17/h5-7,9H,4,8H2,1-3H3/q-1
InChIKeyIZJQVFIEGOFFFS-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 54.44
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-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 86907722
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78759979
2,4-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 7600117
N-(3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 682181
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-methylpropyl)acetamide
CID 18823962
2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17071417
2,6-difluoro-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 36816947
N-methyl-1-[4-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 63638936
methyl 2-methyl-3-(5-methyl-2-propan-2-ylphenoxy)propanoate
CID 43537579

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide (CID 106746550) is trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide is C=C(COc1cc(C)ccc1C(C)C)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide?
The InChIKey is IZJQVFIEGOFFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3O/c1-9(2)12-6-5-10(3)7-13(12)18-8-11(4)14(15,16)17/h5-7,9H,4,8H2,1-3H3/q-1.
What are the key properties of trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide?
trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide has a molecular weight of 257.08 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(5-methyl-2-propan-2-ylphenoxy)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).