trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide

C12H13BF3N2O- — CID 83140922

IUPACtrifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
SMILESCc1cc(OCc2cnn(C)c2)ccc1[B-](F)(F)F
InChIInChI=1S/C12H13BF3N2O/c1-9-5-11(3-4-12(9)13(14,15)16)19-8-10-6-17-18(2)7-10/h3-7H,8H2,1-2H3/q-1
InChIKeyPPBSJUHPKATIFY-UHFFFAOYSA-N
MW269.06 g/mol
LogP2.36
Rot. Bonds4

About trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide

trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide (PubChem CID 83140922) has the molecular formula C12H13BF3N2O- and a molecular weight of 269.06 g/mol. Its IUPAC name is trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
PubChem CID83140922
Molecular FormulaC12H13BF3N2O-
Molecular Weight269.06 g/mol
Exact Mass269.11
IUPAC Nametrifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
SMILESCc1cc(OCc2cnn(C)c2)ccc1[B-](F)(F)F
InChIInChI=1S/C12H13BF3N2O/c1-9-5-11(3-4-12(9)13(14,15)16)19-8-10-6-17-18(2)7-10/h3-7H,8H2,1-2H3/q-1
InChIKeyPPBSJUHPKATIFY-UHFFFAOYSA-N
XLogP2.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 52.36
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

2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 62125617
potassium trifluoro-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
CID 55234584
[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boronic acid
CID 83140753
trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide
CID 103003926
potassium trifluoro-[2-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide
CID 63675296
4-[(4-chloro-3-fluorophenoxy)methyl]-1-methylpyrazole
CID 82704701
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
4-[(3-bromophenoxy)methyl]-1-methylpyrazole
CID 28782443
1-[2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113232754
[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-trifluoroboranuide
CID 83137066
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 102724273

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide?
The IUPAC name of trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide (CID 83140922) is trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide.
What is the SMILES notation for trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide?
The canonical SMILES for trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide is Cc1cc(OCc2cnn(C)c2)ccc1[B-](F)(F)F.
What is the InChIKey of trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide?
The InChIKey is PPBSJUHPKATIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BF3N2O/c1-9-5-11(3-4-12(9)13(14,15)16)19-8-10-6-17-18(2)7-10/h3-7H,8H2,1-2H3/q-1.
What are the key properties of trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide?
trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide has a molecular weight of 269.06 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-methyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]boranuide is sourced from PubChem (CID 83140922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).