(2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide

C9H10BBrF3O2- — CID 171374056

IUPAC(2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide
SMILESCOc1cc(Br)c(C[B-](F)(F)F)cc1OC
InChIInChI=1S/C9H10BBrF3O2/c1-15-8-3-6(5-10(12,13)14)7(11)4-9(8)16-2/h3-4H,5H2,1-2H3/q-1
InChIKeyDIDDXIDEJLUROV-UHFFFAOYSA-N
MW297.89 g/mol
LogP3.40
Rot. Bonds4

About (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide

(2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide (PubChem CID 171374056) has the molecular formula C9H10BBrF3O2- and a molecular weight of 297.89 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide
PubChem CID171374056
Molecular FormulaC9H10BBrF3O2-
Molecular Weight297.89 g/mol
Exact Mass296.99
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide
SMILESCOc1cc(Br)c(C[B-](F)(F)F)cc1OC
InChIInChI=1S/C9H10BBrF3O2/c1-15-8-3-6(5-10(12,13)14)7(11)4-9(8)16-2/h3-4H,5H2,1-2H3/q-1
InChIKeyDIDDXIDEJLUROV-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.89
LogP ≤ 53.40
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

1-(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylmethanamine
CID 13212596
1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,5-difluoroaniline
CID 43425592
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
1-bromo-4,5-dimethoxy-2-[(4-methylphenyl)methyl]benzene
CID 10495980
(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)methanamine
CID 16637954
1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
1-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxyethoxy)methanamine
CID 82710693
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylpiperazine
CID 782375
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 75467083
2-(2-bromo-4-ethoxy-5-methoxyphenyl)ethanamine
CID 170868746

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide (CID 171374056) is (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide is COc1cc(Br)c(C[B-](F)(F)F)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide?
The InChIKey is DIDDXIDEJLUROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BBrF3O2/c1-15-8-3-6(5-10(12,13)14)7(11)4-9(8)16-2/h3-4H,5H2,1-2H3/q-1.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide?
(2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide has a molecular weight of 297.89 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide is sourced from PubChem (CID 171374056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).