potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide

C13H15BF3KN2O2 — CID 114279067

IUPACpotassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide
SMILESCOc1ccc(OCCn2cc(C)cn2)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C13H15BF3N2O2.K/c1-10-8-18-19(9-10)5-6-21-13-4-3-11(20-2)7-12(13)14(15,16)17;/h3-4,7-9H,5-6H2,1-2H3;/q-1;+1
InChIKeyUHRCKSZSUCWXLV-UHFFFAOYSA-N
MW338.18 g/mol
LogP-0.66
Rot. Bonds6

About potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide

potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide (PubChem CID 114279067) has the molecular formula C13H15BF3KN2O2 and a molecular weight of 338.18 g/mol. Its IUPAC name is potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide
PubChem CID114279067
Molecular FormulaC13H15BF3KN2O2
Molecular Weight338.18 g/mol
Exact Mass338.08
IUPAC Namepotassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide
SMILESCOc1ccc(OCCn2cc(C)cn2)c([B-](F)(F)F)c1.[K+]
InChIInChI=1S/C13H15BF3N2O2.K/c1-10-8-18-19(9-10)5-6-21-13-4-3-11(20-2)7-12(13)14(15,16)17;/h3-4,7-9H,5-6H2,1-2H3;/q-1;+1
InChIKeyUHRCKSZSUCWXLV-UHFFFAOYSA-N
XLogP-0.66
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[5-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]boranuide
CID 113443476
trifluoro-[5-methoxy-2-(2-methoxyethoxy)phenyl]boranuide
CID 104706273
potassium trifluoro-[5-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]boranuide
CID 104706284
potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 104706270
1-[2-(3-fluoro-4-methylphenoxy)ethyl]-4-methylpyrazole
CID 114279121
[2-[3-(dimethylamino)propoxy]-5-methoxyphenyl]-trifluoroboranuide
CID 114525803
N-[(2,5-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649568
5-bromo-2-[2-(4-methylpyrazol-1-yl)ethoxy]benzaldehyde
CID 114279041
2-[4-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]ethanamine
CID 60874221
1-(2,4-dimethoxyphenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 103871912
1-[2-(4-methoxyphenoxy)ethyl]pyrazol-4-amine
CID 62137352
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]pyrazol-4-amine
CID 62138648

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide?
The IUPAC name of potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide (CID 114279067) is potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide is COc1ccc(OCCn2cc(C)cn2)c([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide?
The InChIKey is UHRCKSZSUCWXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF3N2O2.K/c1-10-8-18-19(9-10)5-6-21-13-4-3-11(20-2)7-12(13)14(15,16)17;/h3-4,7-9H,5-6H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide?
potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide has a molecular weight of 338.18 g/mol, XLogP of -0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[5-methoxy-2-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]boranuide is sourced from PubChem (CID 114279067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).