trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide

C13H11BF4NO- — CID 114675062

IUPACtrifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide
SMILESCc1cccnc1COc1cc([B-](F)(F)F)ccc1F
InChIInChI=1S/C13H11BF4NO/c1-9-3-2-6-19-12(9)8-20-13-7-10(14(16,17)18)4-5-11(13)15/h2-7H,8H2,1H3/q-1
InChIKeyVKHRNXQGDMKYOX-UHFFFAOYSA-N
MW284.04 g/mol
LogP3.16
Rot. Bonds4

About trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide

trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide (PubChem CID 114675062) has the molecular formula C13H11BF4NO- and a molecular weight of 284.04 g/mol. Its IUPAC name is trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide
PubChem CID114675062
Molecular FormulaC13H11BF4NO-
Molecular Weight284.04 g/mol
Exact Mass284.09
IUPAC Nametrifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide
SMILESCc1cccnc1COc1cc([B-](F)(F)F)ccc1F
InChIInChI=1S/C13H11BF4NO/c1-9-3-2-6-19-12(9)8-20-13-7-10(14(16,17)18)4-5-11(13)15/h2-7H,8H2,1H3/q-1
InChIKeyVKHRNXQGDMKYOX-UHFFFAOYSA-N
XLogP3.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.04
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide
CID 115982175
trifluoro-[2-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide
CID 115982170
potassium trifluoro-[4-fluoro-3-[(6-methyl-2-pyridinyl)methoxy]phenyl]boranuide
CID 114674951
potassium trifluoro-[4-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]boranuide
CID 114675043
[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-4-fluorophenyl]-trifluoroboranuide
CID 114675060
5-bromo-4-fluoro-2-[(3-methyl-2-pyridinyl)methoxy]aniline
CID 103483032
[2-fluoro-6-[(3-methyl-2-pyridinyl)methoxy]phenyl]methanamine
CID 112649743
2-[(2-fluoro-5-methylphenoxy)methyl]pyridine-3-carboxylic acid
CID 114198283
potassium trifluoro-[4-fluoro-3-(2-pyridin-2-ylethoxy)phenyl]boranuide
CID 114674917
3-methyl-2-[(3-methyl-2-pyridinyl)methoxymethyl]pyridine
CID 142776988
1-[3-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]propan-2-amine
CID 107692926
2-[(2-iodophenoxy)methyl]-3-methylpyridine
CID 112549846

Frequently Asked Questions

What is the IUPAC name of trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide?
The IUPAC name of trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide (CID 114675062) is trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide.
What is the SMILES notation for trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide?
The canonical SMILES for trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide is Cc1cccnc1COc1cc([B-](F)(F)F)ccc1F.
What is the InChIKey of trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide?
The InChIKey is VKHRNXQGDMKYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BF4NO/c1-9-3-2-6-19-12(9)8-20-13-7-10(14(16,17)18)4-5-11(13)15/h2-7H,8H2,1H3/q-1.
What are the key properties of trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide?
trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide has a molecular weight of 284.04 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[4-fluoro-3-[(3-methyl-2-pyridinyl)methoxy]phenyl]boranuide is sourced from PubChem (CID 114675062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).