[4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid

C17H15BF3NO4 — CID 142365812

IUPAC[4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NOCc1ccc(B(O)O)cc1
InChIInChI=1S/C17H15BF3NO4/c19-17(20,21)14-6-1-12(2-7-14)5-10-16(23)22-26-11-13-3-8-15(9-4-13)18(24)25/h1-10,24-25H,11H2,(H,22,23)/b10-5+
InChIKeyBSVMSFMDLXNNSB-BJMVGYQFSA-N
MW365.12 g/mol
LogP1.65
Rot. Bonds6

About [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid

[4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid (PubChem CID 142365812) has the molecular formula C17H15BF3NO4 and a molecular weight of 365.12 g/mol. Its IUPAC name is [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid
PubChem CID142365812
Molecular FormulaC17H15BF3NO4
Molecular Weight365.12 g/mol
Exact Mass365.10
IUPAC Name[4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NOCc1ccc(B(O)O)cc1
InChIInChI=1S/C17H15BF3NO4/c19-17(20,21)14-6-1-12(2-7-14)5-10-16(23)22-26-11-13-3-8-15(9-4-13)18(24)25/h1-10,24-25H,11H2,(H,22,23)/b10-5+
InChIKeyBSVMSFMDLXNNSB-BJMVGYQFSA-N
XLogP1.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.12
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid?
The IUPAC name of [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid (CID 142365812) is [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid?
The canonical SMILES for [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NOCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid?
The InChIKey is BSVMSFMDLXNNSB-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H15BF3NO4/c19-17(20,21)14-6-1-12(2-7-14)5-10-16(23)22-26-11-13-3-8-15(9-4-13)18(24)25/h1-10,24-25H,11H2,(H,22,23)/b10-5+.
What are the key properties of [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid?
[4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid has a molecular weight of 365.12 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]boronic acid is sourced from PubChem (CID 142365812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).