[4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide

C11H12BClF3O- — CID 106439052

IUPAC[4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide
SMILESC/C(=C/Cl)COc1ccc([B-](F)(F)F)c(C)c1
InChIInChI=1S/C11H12BClF3O/c1-8(6-13)7-17-10-3-4-11(9(2)5-10)12(14,15)16/h3-6H,7H2,1-2H3/q-1/b8-6-
InChIKeyIKGZRDZBURAKLR-VURMDHGXSA-N
MW263.48 g/mol
LogP3.57
Rot. Bonds4

About [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide

[4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide (PubChem CID 106439052) has the molecular formula C11H12BClF3O- and a molecular weight of 263.48 g/mol. Its IUPAC name is [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide
PubChem CID106439052
Molecular FormulaC11H12BClF3O-
Molecular Weight263.48 g/mol
Exact Mass263.06
IUPAC Name[4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide
SMILESC/C(=C/Cl)COc1ccc([B-](F)(F)F)c(C)c1
InChIInChI=1S/C11H12BClF3O/c1-8(6-13)7-17-10-3-4-11(9(2)5-10)12(14,15)16/h3-6H,7H2,1-2H3/q-1/b8-6-
InChIKeyIKGZRDZBURAKLR-VURMDHGXSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide with MolForge

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Related Compounds

potassium [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
CID 106439032
1-[(Z)-3-chloro-2-methylprop-2-enoxy]-3-fluorobenzene
CID 106440271
[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide
CID 83134295
[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140697
potassium [4-(cyclopropylmethoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140603
potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
CID 83140428
[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
CID 83137066
4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzaldehyde
CID 106438554
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
trifluoro-[4-[3-(2-methoxyethoxy)propoxy]-2-methylphenyl]boranuide
CID 103410555
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469
trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
CID 83140922

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide?
The IUPAC name of [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide (CID 106439052) is [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide.
What is the SMILES notation for [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide?
The canonical SMILES for [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide is C/C(=C/Cl)COc1ccc([B-](F)(F)F)c(C)c1.
What is the InChIKey of [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide?
The InChIKey is IKGZRDZBURAKLR-VURMDHGXSA-N. The full InChI is InChI=1S/C11H12BClF3O/c1-8(6-13)7-17-10-3-4-11(9(2)5-10)12(14,15)16/h3-6H,7H2,1-2H3/q-1/b8-6-.
What are the key properties of [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide?
[4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide has a molecular weight of 263.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-methylphenyl]-trifluoroboranuide is sourced from PubChem (CID 106439052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).