trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide

C12H12BF4N2O- — CID 103003926

IUPACtrifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide
SMILESCn1cc(CCOc2ccc([B-](F)(F)F)c(F)c2)cn1
InChIInChI=1S/C12H12BF4N2O/c1-19-8-9(7-18-19)4-5-20-10-2-3-11(12(14)6-10)13(15,16)17/h2-3,6-8H,4-5H2,1H3/q-1
InChIKeyYNMNSVWBIQSBFA-UHFFFAOYSA-N
MW287.05 g/mol
LogP2.24
Rot. Bonds5

About trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide

trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide (PubChem CID 103003926) has the molecular formula C12H12BF4N2O- and a molecular weight of 287.05 g/mol. Its IUPAC name is trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide
PubChem CID103003926
Molecular FormulaC12H12BF4N2O-
Molecular Weight287.05 g/mol
Exact Mass287.10
IUPAC Nametrifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide
SMILESCn1cc(CCOc2ccc([B-](F)(F)F)c(F)c2)cn1
InChIInChI=1S/C12H12BF4N2O/c1-19-8-9(7-18-19)4-5-20-10-2-3-11(12(14)6-10)13(15,16)17/h2-3,6-8H,4-5H2,1H3/q-1
InChIKeyYNMNSVWBIQSBFA-UHFFFAOYSA-N
XLogP2.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.05
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012895
trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
CID 83140922
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
trifluoro-[2-fluoro-4-(2-methoxyethoxy)phenyl]boranuide
CID 65202575
2-[4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanol
CID 103844540
[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999884
[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanol
CID 103003622
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336
trifluoro-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]boranuide
CID 65203015
4-[(4-chloro-3-fluorophenoxy)methyl]-1-methylpyrazole
CID 82704701
[3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999868

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide?
The IUPAC name of trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide (CID 103003926) is trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide.
What is the SMILES notation for trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide?
The canonical SMILES for trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide is Cn1cc(CCOc2ccc([B-](F)(F)F)c(F)c2)cn1.
What is the InChIKey of trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide?
The InChIKey is YNMNSVWBIQSBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF4N2O/c1-19-8-9(7-18-19)4-5-20-10-2-3-11(12(14)6-10)13(15,16)17/h2-3,6-8H,4-5H2,1H3/q-1.
What are the key properties of trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide?
trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide has a molecular weight of 287.05 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide is sourced from PubChem (CID 103003926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).