(2-chloro-4-fluorophenyl)methyl-trifluoroboranuide

C7H5BClF4- — CID 63703825

IUPAC(2-chloro-4-fluorophenyl)methyl-trifluoroboranuide
SMILESFc1ccc(C[B-](F)(F)F)c(Cl)c1
InChIInChI=1S/C7H5BClF4/c9-7-3-6(10)2-1-5(7)4-8(11,12)13/h1-3H,4H2/q-1
InChIKeyHHWAYCIQGIUJFC-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.41
Rot. Bonds2

About (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide

(2-chloro-4-fluorophenyl)methyl-trifluoroboranuide (PubChem CID 63703825) has the molecular formula C7H5BClF4- and a molecular weight of 211.37 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl-trifluoroboranuide
PubChem CID63703825
Molecular FormulaC7H5BClF4-
Molecular Weight211.37 g/mol
Exact Mass211.01
IUPAC Name(2-chloro-4-fluorophenyl)methyl-trifluoroboranuide
SMILESFc1ccc(C[B-](F)(F)F)c(Cl)c1
InChIInChI=1S/C7H5BClF4/c9-7-3-6(10)2-1-5(7)4-8(11,12)13/h1-3H,4H2/q-1
InChIKeyHHWAYCIQGIUJFC-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

potassium (2-chloro-5-fluorophenyl)methyl-trifluoroboranuide
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1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide (CID 63703825) is (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide is Fc1ccc(C[B-](F)(F)F)c(Cl)c1.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide?
The InChIKey is HHWAYCIQGIUJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClF4/c9-7-3-6(10)2-1-5(7)4-8(11,12)13/h1-3H,4H2/q-1.
What are the key properties of (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide?
(2-chloro-4-fluorophenyl)methyl-trifluoroboranuide has a molecular weight of 211.37 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl-trifluoroboranuide is sourced from PubChem (CID 63703825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).