[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide

C8H7BF6NS- — CID 63704203

IUPAC[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
SMILESNc1cc(C(F)(F)F)ccc1SC[B-](F)(F)F
InChIInChI=1S/C8H7BF6NS/c10-8(11,12)5-1-2-7(6(16)3-5)17-4-9(13,14)15/h1-3H,4,16H2/q-1
InChIKeyIYIBRWIJZLCBHQ-UHFFFAOYSA-N
MW274.02 g/mol
LogP3.77
Rot. Bonds3

About [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide

[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide (PubChem CID 63704203) has the molecular formula C8H7BF6NS- and a molecular weight of 274.02 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
PubChem CID63704203
Molecular FormulaC8H7BF6NS-
Molecular Weight274.02 g/mol
Exact Mass274.03
IUPAC Name[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
SMILESNc1cc(C(F)(F)F)ccc1SC[B-](F)(F)F
InChIInChI=1S/C8H7BF6NS/c10-8(11,12)5-1-2-7(6(16)3-5)17-4-9(13,14)15/h1-3H,4,16H2/q-1
InChIKeyIYIBRWIJZLCBHQ-UHFFFAOYSA-N
XLogP3.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.02
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide?
The IUPAC name of [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide (CID 63704203) is [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide.
What is the SMILES notation for [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide?
The canonical SMILES for [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide is Nc1cc(C(F)(F)F)ccc1SC[B-](F)(F)F.
What is the InChIKey of [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide?
The InChIKey is IYIBRWIJZLCBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF6NS/c10-8(11,12)5-1-2-7(6(16)3-5)17-4-9(13,14)15/h1-3H,4,16H2/q-1.
What are the key properties of [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide?
[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide has a molecular weight of 274.02 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide is sourced from PubChem (CID 63704203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).