[4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide

C10H10BF3NO3- — CID 78265142

IUPAC[4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide
SMILESO=C(O)CCC(=O)Nc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C10H10BF3NO3/c12-11(13,14)7-1-3-8(4-2-7)15-9(16)5-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)/q-1
InChIKeyQSQPPFKQTVLEIC-UHFFFAOYSA-N
MW260.00 g/mol
LogP1.54
Rot. Bonds5

About [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide

[4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide (PubChem CID 78265142) has the molecular formula C10H10BF3NO3- and a molecular weight of 260.00 g/mol. Its IUPAC name is [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide
PubChem CID78265142
Molecular FormulaC10H10BF3NO3-
Molecular Weight260.00 g/mol
Exact Mass260.07
IUPAC Name[4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide
SMILESO=C(O)CCC(=O)Nc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C10H10BF3NO3/c12-11(13,14)7-1-3-8(4-2-7)15-9(16)5-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)/q-1
InChIKeyQSQPPFKQTVLEIC-UHFFFAOYSA-N
XLogP1.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.00
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide?
The IUPAC name of [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide (CID 78265142) is [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide.
What is the SMILES notation for [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide?
The canonical SMILES for [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide is O=C(O)CCC(=O)Nc1ccc([B-](F)(F)F)cc1.
What is the InChIKey of [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide?
The InChIKey is QSQPPFKQTVLEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BF3NO3/c12-11(13,14)7-1-3-8(4-2-7)15-9(16)5-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)/q-1.
What are the key properties of [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide?
[4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide has a molecular weight of 260.00 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-carboxypropanoylamino)phenyl]-trifluoroboranuide is sourced from PubChem (CID 78265142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).