potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide

C10H11BF3KO3 — CID 171374135

IUPACpotassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide
SMILESCOC(=O)c1ccc(OC)cc1C[B-](F)(F)F.[K+]
InChIInChI=1S/C10H11BF3O3.K/c1-16-8-3-4-9(10(15)17-2)7(5-8)6-11(12,13)14;/h3-5H,6H2,1-2H3;/q-1;+1
InChIKeyBIHJTADTCXQBSM-UHFFFAOYSA-N
MW286.10 g/mol
LogP-0.59
Rot. Bonds4

About potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide

potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide (PubChem CID 171374135) has the molecular formula C10H11BF3KO3 and a molecular weight of 286.10 g/mol. Its IUPAC name is potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide
PubChem CID171374135
Molecular FormulaC10H11BF3KO3
Molecular Weight286.10 g/mol
Exact Mass286.04
IUPAC Namepotassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide
SMILESCOC(=O)c1ccc(OC)cc1C[B-](F)(F)F.[K+]
InChIInChI=1S/C10H11BF3O3.K/c1-16-8-3-4-9(10(15)17-2)7(5-8)6-11(12,13)14;/h3-5H,6H2,1-2H3;/q-1;+1
InChIKeyBIHJTADTCXQBSM-UHFFFAOYSA-N
XLogP-0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 5-0.59
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

methyl 2-benzyl-4-methoxybenzoate
CID 166447478
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide
CID 65326541
methyl 4-methoxy-2-(morpholin-4-ylmethyl)benzoate
CID 67322163
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 2-(2-acetyl-5-methoxyphenyl)acetate
CID 10632802
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
2-ethyl-4-methoxybenzoate
CID 23362607

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide (CID 171374135) is potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide is COC(=O)c1ccc(OC)cc1C[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide?
The InChIKey is BIHJTADTCXQBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BF3O3.K/c1-16-8-3-4-9(10(15)17-2)7(5-8)6-11(12,13)14;/h3-5H,6H2,1-2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide?
potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide has a molecular weight of 286.10 g/mol, XLogP of -0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide is sourced from PubChem (CID 171374135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).