[4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide

C14H11BF5O- — CID 113347343

IUPAC[4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
SMILESCc1cc(OCc2cc(F)ccc2F)ccc1[B-](F)(F)F
InChIInChI=1S/C14H11BF5O/c1-9-6-12(3-4-13(9)15(18,19)20)21-8-10-7-11(16)2-5-14(10)17/h2-7H,8H2,1H3/q-1
InChIKeyMOANYMBIBGXPTK-UHFFFAOYSA-N
MW301.04 g/mol
LogP3.91
Rot. Bonds4

About [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide

[4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide (PubChem CID 113347343) has the molecular formula C14H11BF5O- and a molecular weight of 301.04 g/mol. Its IUPAC name is [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
PubChem CID113347343
Molecular FormulaC14H11BF5O-
Molecular Weight301.04 g/mol
Exact Mass301.08
IUPAC Name[4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
SMILESCc1cc(OCc2cc(F)ccc2F)ccc1[B-](F)(F)F
InChIInChI=1S/C14H11BF5O/c1-9-6-12(3-4-13(9)15(18,19)20)21-8-10-7-11(16)2-5-14(10)17/h2-7H,8H2,1H3/q-1
InChIKeyMOANYMBIBGXPTK-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.04
LogP ≤ 53.91
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 [4-[(2,5-difluorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63678052
4-fluoro-2-[(4-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 104637832
[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
CID 83137066
2-[(3-chlorophenoxy)methyl]-1,4-difluorobenzene
CID 60975597
(1S)-1-[4-[(2,5-difluorophenyl)methoxy]phenyl]ethanol
CID 78930848
5-[(5-fluoro-2-methylphenyl)methoxy]-2-methylaniline
CID 114252463
2-fluoro-4-[(5-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107675308
potassium [4-(cyclopropylmethoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140603
[4-(3-ethoxypropoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140697
5-(bromomethyl)-2-[(2,5-difluorophenyl)methoxy]-1,3-dimethylbenzene
CID 63535162
trifluoro-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]boranuide
CID 65202804
trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
CID 83140922

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide?
The IUPAC name of [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide (CID 113347343) is [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide.
What is the SMILES notation for [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide?
The canonical SMILES for [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide is Cc1cc(OCc2cc(F)ccc2F)ccc1[B-](F)(F)F.
What is the InChIKey of [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide?
The InChIKey is MOANYMBIBGXPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BF5O/c1-9-6-12(3-4-13(9)15(18,19)20)21-8-10-7-11(16)2-5-14(10)17/h2-7H,8H2,1H3/q-1.
What are the key properties of [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide?
[4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide has a molecular weight of 301.04 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-difluorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide is sourced from PubChem (CID 113347343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).