[2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide

C13H9BClF4O- — CID 115983156

IUPAC[2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide
SMILESFc1cccc(COc2ccccc2[B-](F)(F)F)c1Cl
InChIInChI=1S/C13H9BClF4O/c15-13-9(4-3-6-11(13)16)8-20-12-7-2-1-5-10(12)14(17,18)19/h1-7H,8H2/q-1
InChIKeyNKLONSMRFTVMST-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.11
Rot. Bonds4

About [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide

[2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide (PubChem CID 115983156) has the molecular formula C13H9BClF4O- and a molecular weight of 303.47 g/mol. Its IUPAC name is [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide
PubChem CID115983156
Molecular FormulaC13H9BClF4O-
Molecular Weight303.47 g/mol
Exact Mass303.04
IUPAC Name[2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide
SMILESFc1cccc(COc2ccccc2[B-](F)(F)F)c1Cl
InChIInChI=1S/C13H9BClF4O/c15-13-9(4-3-6-11(13)16)8-20-12-7-2-1-5-10(12)14(17,18)19/h1-7H,8H2/q-1
InChIKeyNKLONSMRFTVMST-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.11
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-[(2-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]-trifluoroboranuide
CID 113443488
2-chloro-1-fluoro-3-[(2-iodophenoxy)methyl]benzene
CID 112652323
1-[(2-chloro-3-fluorophenyl)methoxy]-2-(chloromethyl)-4-fluorobenzene
CID 107698873
potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 102616637
1-[2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 112651722
[2-[(2,6-dichlorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63677225
2-[(2-chloro-3-fluorophenyl)methoxy]-6-fluorobenzoic acid
CID 104651365
potassium [2-[(2,6-dichlorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63677224
[4-[(2-chloro-3-fluorophenyl)methoxy]-3-fluorophenyl]methanamine
CID 107686266
2-chloro-6-[(2-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 115982957
4-[(2-chloro-3-fluorophenyl)methoxy]phenol
CID 112652557
2-amino-6-[(2-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107341591

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide?
The IUPAC name of [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide (CID 115983156) is [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide.
What is the SMILES notation for [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide?
The canonical SMILES for [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide is Fc1cccc(COc2ccccc2[B-](F)(F)F)c1Cl.
What is the InChIKey of [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide?
The InChIKey is NKLONSMRFTVMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BClF4O/c15-13-9(4-3-6-11(13)16)8-20-12-7-2-1-5-10(12)14(17,18)19/h1-7H,8H2/q-1.
What are the key properties of [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide?
[2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide has a molecular weight of 303.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-fluorophenyl)methoxy]phenyl]-trifluoroboranuide is sourced from PubChem (CID 115983156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).