(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide

C9H8BBrF3O2- — CID 171374074

IUPAC(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
SMILESCOC(=O)c1cc(Br)cc(C[B-](F)(F)F)c1
InChIInChI=1S/C9H8BBrF3O2/c1-16-9(15)7-2-6(3-8(11)4-7)5-10(12,13)14/h2-4H,5H2,1H3/q-1
InChIKeyKQMIGFFEPOTJRB-UHFFFAOYSA-N
MW295.87 g/mol
LogP3.16
Rot. Bonds3

About (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide

(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide (PubChem CID 171374074) has the molecular formula C9H8BBrF3O2- and a molecular weight of 295.87 g/mol. Its IUPAC name is (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
PubChem CID171374074
Molecular FormulaC9H8BBrF3O2-
Molecular Weight295.87 g/mol
Exact Mass294.98
IUPAC Name(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
SMILESCOC(=O)c1cc(Br)cc(C[B-](F)(F)F)c1
InChIInChI=1S/C9H8BBrF3O2/c1-16-9(15)7-2-6(3-8(11)4-7)5-10(12,13)14/h2-4H,5H2,1H3/q-1
InChIKeyKQMIGFFEPOTJRB-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.87
LogP ≤ 53.16
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

[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
CID 171374200
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
CID 146208889
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-(diethylamino)benzoate
CID 146473095
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
methyl 3-bromo-5-(4-fluorophenyl)benzoate
CID 69068418
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
CID 58188392
methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate
CID 102412519
methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
CID 86677590

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide?
The IUPAC name of (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide (CID 171374074) is (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide.
What is the SMILES notation for (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide?
The canonical SMILES for (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide is COC(=O)c1cc(Br)cc(C[B-](F)(F)F)c1.
What is the InChIKey of (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide?
The InChIKey is KQMIGFFEPOTJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BBrF3O2/c1-16-9(15)7-2-6(3-8(11)4-7)5-10(12,13)14/h2-4H,5H2,1H3/q-1.
What are the key properties of (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide?
(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide has a molecular weight of 295.87 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide is sourced from PubChem (CID 171374074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).