3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide

C9H8BClF3O- — CID 106746560

IUPAC3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(COc1ccc(Cl)cc1)[B-](F)(F)F
InChIInChI=1S/C9H8BClF3O/c1-7(10(12,13)14)6-15-9-4-2-8(11)3-5-9/h2-5H,1,6H2/q-1
InChIKeyHAELVGBBBDKBQM-UHFFFAOYSA-N
MW235.42 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide

3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746560) has the molecular formula C9H8BClF3O- and a molecular weight of 235.42 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746560
Molecular FormulaC9H8BClF3O-
Molecular Weight235.42 g/mol
Exact Mass235.03
IUPAC Name3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(COc1ccc(Cl)cc1)[B-](F)(F)F
InChIInChI=1S/C9H8BClF3O/c1-7(10(12,13)14)6-15-9-4-2-8(11)3-5-9/h2-5H,1,6H2/q-1
InChIKeyHAELVGBBBDKBQM-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.42
LogP ≤ 53.66
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

potassium 3-(3-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide
CID 106746577
potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide
CID 106746709
(4-chlorophenoxy)methyl-trifluoroboranuide
CID 63704950
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
2-(4-chlorophenoxy)-1-(2,6-difluorophenyl)ethanone
CID 60662333
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
1-(4-chlorophenoxy)pent-4-en-2-one
CID 105083082
2-chloro-4-(2-chloroprop-2-enoxy)-1-fluorobenzene
CID 130701896
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide (CID 106746560) is 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide is C=C(COc1ccc(Cl)cc1)[B-](F)(F)F.
What is the InChIKey of 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is HAELVGBBBDKBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BClF3O/c1-7(10(12,13)14)6-15-9-4-2-8(11)3-5-9/h2-5H,1,6H2/q-1.
What are the key properties of 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide?
3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 235.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).