[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide

C11H11BF3O4- — CID 171374200

IUPAC[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
SMILESCOC(=O)c1cc(C[B-](F)(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C11H11BF3O4/c1-18-10(16)8-3-7(6-12(13,14)15)4-9(5-8)11(17)19-2/h3-5H,6H2,1-2H3/q-1
InChIKeyWFJRUFFRTKZSLY-UHFFFAOYSA-N
MW275.01 g/mol
LogP2.19
Rot. Bonds4

About [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide

[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide (PubChem CID 171374200) has the molecular formula C11H11BF3O4- and a molecular weight of 275.01 g/mol. Its IUPAC name is [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
PubChem CID171374200
Molecular FormulaC11H11BF3O4-
Molecular Weight275.01 g/mol
Exact Mass275.07
IUPAC Name[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
SMILESCOC(=O)c1cc(C[B-](F)(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C11H11BF3O4/c1-18-10(16)8-3-7(6-12(13,14)15)4-9(5-8)11(17)19-2/h3-5H,6H2,1-2H3/q-1
InChIKeyWFJRUFFRTKZSLY-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.01
LogP ≤ 52.19
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

(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
CID 171374074
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
CID 117097398
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3-ethenyl-5-ethylbenzoate
CID 118269406
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate
CID 71507656
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
methyl 3-(1-methoxyethenyl)-5-propylbenzoate
CID 142037167

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide?
The IUPAC name of [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide (CID 171374200) is [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide.
What is the SMILES notation for [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide?
The canonical SMILES for [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide is COC(=O)c1cc(C[B-](F)(F)F)cc(C(=O)OC)c1.
What is the InChIKey of [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide?
The InChIKey is WFJRUFFRTKZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BF3O4/c1-18-10(16)8-3-7(6-12(13,14)15)4-9(5-8)11(17)19-2/h3-5H,6H2,1-2H3/q-1.
What are the key properties of [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide?
[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide has a molecular weight of 275.01 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide is sourced from PubChem (CID 171374200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).