(2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide

C7H7BBrF3NS- — CID 79532884

IUPAC(2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide
SMILESNc1ccc(Br)cc1SC[B-](F)(F)F
InChIInChI=1S/C7H7BBrF3NS/c9-5-1-2-6(13)7(3-5)14-4-8(10,11)12/h1-3H,4,13H2/q-1
InChIKeyIQRUKOCCJUBJOU-UHFFFAOYSA-N
MW284.92 g/mol
LogP3.51
Rot. Bonds3

About (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide

(2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide (PubChem CID 79532884) has the molecular formula C7H7BBrF3NS- and a molecular weight of 284.92 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide.

Molecular Properties

Compound Name(2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide
PubChem CID79532884
Molecular FormulaC7H7BBrF3NS-
Molecular Weight284.92 g/mol
Exact Mass283.95
IUPAC Name(2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide
SMILESNc1ccc(Br)cc1SC[B-](F)(F)F
InChIInChI=1S/C7H7BBrF3NS/c9-5-1-2-6(13)7(3-5)14-4-8(10,11)12/h1-3H,4,13H2/q-1
InChIKeyIQRUKOCCJUBJOU-UHFFFAOYSA-N
XLogP3.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.92
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
1-(2-amino-5-bromophenyl)sulfanylbutan-2-ol
CID 79533607
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline
CID 79533141
[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
CID 63704203
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
(2-amino-5-bromophenyl) thiocyanate
CID 115327838
3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid
CID 79532878
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 79533863
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 79533282

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide?
The IUPAC name of (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide (CID 79532884) is (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide.
What is the SMILES notation for (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide?
The canonical SMILES for (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide is Nc1ccc(Br)cc1SC[B-](F)(F)F.
What is the InChIKey of (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide?
The InChIKey is IQRUKOCCJUBJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BBrF3NS/c9-5-1-2-6(13)7(3-5)14-4-8(10,11)12/h1-3H,4,13H2/q-1.
What are the key properties of (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide?
(2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide has a molecular weight of 284.92 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide is sourced from PubChem (CID 79532884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).