[2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate

C20H16F3N3O3 — CID 123762367

IUPAC[2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate
SMILES[H]/N=C(/COc1noc2ccc(-c3ccc(C(F)(F)F)cc3)cc12)O/C(=N/[H])C1CC1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)14-6-3-11(4-7-14)13-5-8-16-15(9-13)19(26-29-16)27-10-17(24)28-18(25)12-1-2-12/h3-9,12,24-25H,1-2,10H2/b24-17-,25-18+
InChIKeyBNQQICQLSSCTTQ-KGOJTIBSSA-N
MW403.36 g/mol
LogP5.27
Rot. Bonds5

About [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate

[2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate (PubChem CID 123762367) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate.

Molecular Properties

Compound Name[2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate
PubChem CID123762367
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name[2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate
SMILES[H]/N=C(/COc1noc2ccc(-c3ccc(C(F)(F)F)cc3)cc12)O/C(=N/[H])C1CC1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)14-6-3-11(4-7-14)13-5-8-16-15(9-13)19(26-29-16)27-10-17(24)28-18(25)12-1-2-12/h3-9,12,24-25H,1-2,10H2/b24-17-,25-18+
InChIKeyBNQQICQLSSCTTQ-KGOJTIBSSA-N
XLogP5.27
TPSA92.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate?
The IUPAC name of [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate (CID 123762367) is [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate.
What is the SMILES notation for [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate?
The canonical SMILES for [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate is [H]/N=C(/COc1noc2ccc(-c3ccc(C(F)(F)F)cc3)cc12)O/C(=N/[H])C1CC1.
What is the InChIKey of [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate?
The InChIKey is BNQQICQLSSCTTQ-KGOJTIBSSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)14-6-3-11(4-7-14)13-5-8-16-15(9-13)19(26-29-16)27-10-17(24)28-18(25)12-1-2-12/h3-9,12,24-25H,1-2,10H2/b24-17-,25-18+.
What are the key properties of [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate?
[2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate has a molecular weight of 403.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanimidoyl] cyclopropanecarboximidate is sourced from PubChem (CID 123762367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).