trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide

C9H9BF3O2- — CID 75176026

IUPACtrifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
SMILESCOC(=O)c1ccc(C)c([B-](F)(F)F)c1
InChIInChI=1S/C9H9BF3O2/c1-6-3-4-7(9(14)15-2)5-8(6)10(11,12)13/h3-5H,1-2H3/q-1
InChIKeyMHDKODVUIBSBEW-UHFFFAOYSA-N
MW216.97 g/mol
LogP1.84
Rot. Bonds2

About trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide

trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide (PubChem CID 75176026) has the molecular formula C9H9BF3O2- and a molecular weight of 216.97 g/mol. Its IUPAC name is trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide.

Molecular Properties

Compound Nametrifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
PubChem CID75176026
Molecular FormulaC9H9BF3O2-
Molecular Weight216.97 g/mol
Exact Mass217.07
IUPAC Nametrifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
SMILESCOC(=O)c1ccc(C)c([B-](F)(F)F)c1
InChIInChI=1S/C9H9BF3O2/c1-6-3-4-7(9(14)15-2)5-8(6)10(11,12)13/h3-5H,1-2H3/q-1
InChIKeyMHDKODVUIBSBEW-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.97
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 3-(2-bromoacetyl)-4-methylbenzoate
CID 90021973
methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
CID 21182819
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948

Frequently Asked Questions

What is the IUPAC name of trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide?
The IUPAC name of trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide (CID 75176026) is trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide.
What is the SMILES notation for trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide?
The canonical SMILES for trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide is COC(=O)c1ccc(C)c([B-](F)(F)F)c1.
What is the InChIKey of trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide?
The InChIKey is MHDKODVUIBSBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3O2/c1-6-3-4-7(9(14)15-2)5-8(6)10(11,12)13/h3-5H,1-2H3/q-1.
What are the key properties of trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide?
trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide has a molecular weight of 216.97 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide is sourced from PubChem (CID 75176026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).