(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide

C8H8BBrF3O- — CID 65326541

IUPAC(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide
SMILESCOc1ccc(Br)c(C[B-](F)(F)F)c1
InChIInChI=1S/C8H8BBrF3O/c1-14-7-2-3-8(10)6(4-7)5-9(11,12)13/h2-4H,5H2,1H3/q-1
InChIKeyJVSRQBGQCYEYCW-UHFFFAOYSA-N
MW267.86 g/mol
LogP3.39
Rot. Bonds3

About (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide

(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide (PubChem CID 65326541) has the molecular formula C8H8BBrF3O- and a molecular weight of 267.86 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide
PubChem CID65326541
Molecular FormulaC8H8BBrF3O-
Molecular Weight267.86 g/mol
Exact Mass266.98
IUPAC Name(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide
SMILESCOc1ccc(Br)c(C[B-](F)(F)F)c1
InChIInChI=1S/C8H8BBrF3O/c1-14-7-2-3-8(10)6(4-7)5-9(11,12)13/h2-4H,5H2,1H3/q-1
InChIKeyJVSRQBGQCYEYCW-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.86
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4,5-dimethoxyphenyl)methyl-trifluoroboranuide
CID 171374056
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
potassium trifluoro-[(5-methoxy-2-methoxycarbonylphenyl)methyl]boranuide
CID 171374135
2-(2-bromo-5-methoxyphenyl)ethanamine;hydrochloride
CID 53493299
2-(2-bromo-5-methoxyphenyl)-N'-hydroxyethanimidamide
CID 65323662
O-methyl 2-(2-bromo-5-methoxyphenyl)ethanethioate
CID 146285646
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2-fluoroaniline
CID 65323673
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)ethanone
CID 114973645
trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
CID 95387471
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide?
The IUPAC name of (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide (CID 65326541) is (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide?
The canonical SMILES for (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide is COc1ccc(Br)c(C[B-](F)(F)F)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide?
The InChIKey is JVSRQBGQCYEYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BBrF3O/c1-14-7-2-3-8(10)6(4-7)5-9(11,12)13/h2-4H,5H2,1H3/q-1.
What are the key properties of (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide?
(2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide has a molecular weight of 267.86 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)methyl-trifluoroboranuide is sourced from PubChem (CID 65326541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).