[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide

C10H10BClF3O- — CID 107900795

IUPAC[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
SMILESCc1ccc(OC/C=C/Cl)c([B-](F)(F)F)c1
InChIInChI=1S/C10H10BClF3O/c1-8-3-4-10(16-6-2-5-12)9(7-8)11(13,14)15/h2-5,7H,6H2,1H3/q-1/b5-2+
InChIKeyIIUFBFMZIYSFAP-GORDUTHDSA-N
MW249.45 g/mol
LogP3.18
Rot. Bonds4

About [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide

[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide (PubChem CID 107900795) has the molecular formula C10H10BClF3O- and a molecular weight of 249.45 g/mol. Its IUPAC name is [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
PubChem CID107900795
Molecular FormulaC10H10BClF3O-
Molecular Weight249.45 g/mol
Exact Mass249.05
IUPAC Name[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
SMILESCc1ccc(OC/C=C/Cl)c([B-](F)(F)F)c1
InChIInChI=1S/C10H10BClF3O/c1-8-3-4-10(16-6-2-5-12)9(7-8)11(13,14)15/h2-5,7H,6H2,1H3/q-1/b5-2+
InChIKeyIIUFBFMZIYSFAP-GORDUTHDSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.45
LogP ≤ 53.18
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 [2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
CID 106439032
2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde
CID 77011402
2-[(E)-3-chloroprop-2-enoxy]-4-methylaniline
CID 107899443
[2-(ethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
CID 65369939
(1R)-1-[2-(3-chloroprop-2-enoxy)-5-methylphenyl]ethanol
CID 78931075
potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide
CID 63676021
(1R)-1-[2-(3-chloroprop-2-enoxy)-4-methylphenyl]ethanol
CID 78947134
potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514502
potassium trifluoro-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]boranuide
CID 63678321
[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
CID 106929979
1-(3-chloroprop-2-enoxy)-3-methylbenzene
CID 554611
(2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide
CID 63678318

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide?
The IUPAC name of [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide (CID 107900795) is [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide.
What is the SMILES notation for [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide?
The canonical SMILES for [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide is Cc1ccc(OC/C=C/Cl)c([B-](F)(F)F)c1.
What is the InChIKey of [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide?
The InChIKey is IIUFBFMZIYSFAP-GORDUTHDSA-N. The full InChI is InChI=1S/C10H10BClF3O/c1-8-3-4-10(16-6-2-5-12)9(7-8)11(13,14)15/h2-5,7H,6H2,1H3/q-1/b5-2+.
What are the key properties of [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide?
[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide has a molecular weight of 249.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide is sourced from PubChem (CID 107900795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).