N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide

C17H12F3IN2O2 — CID 129201787

IUPACN-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide
SMILESCCc1nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)c(I)ccc2o1
InChIInChI=1S/C17H12F3IN2O2/c1-2-13-22-15-12(25-13)8-7-11(21)14(15)23-16(24)9-3-5-10(6-4-9)17(18,19)20/h3-8H,2H2,1H3,(H,23,24)
InChIKeyLBTASUKGFGZTLA-UHFFFAOYSA-N
MW460.19 g/mol
LogP5.27
Rot. Bonds3

About N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide

N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide (PubChem CID 129201787) has the molecular formula C17H12F3IN2O2 and a molecular weight of 460.19 g/mol. Its IUPAC name is N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide
PubChem CID129201787
Molecular FormulaC17H12F3IN2O2
Molecular Weight460.19 g/mol
Exact Mass459.99
IUPAC NameN-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide
SMILESCCc1nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)c(I)ccc2o1
InChIInChI=1S/C17H12F3IN2O2/c1-2-13-22-15-12(25-13)8-7-11(21)14(15)23-16(24)9-3-5-10(6-4-9)17(18,19)20/h3-8H,2H2,1H3,(H,23,24)
InChIKeyLBTASUKGFGZTLA-UHFFFAOYSA-N
XLogP5.27
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.19
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide (CID 129201787) is N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide is CCc1nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)c(I)ccc2o1.
What is the InChIKey of N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is LBTASUKGFGZTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3IN2O2/c1-2-13-22-15-12(25-13)8-7-11(21)14(15)23-16(24)9-3-5-10(6-4-9)17(18,19)20/h3-8H,2H2,1H3,(H,23,24).
What are the key properties of N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide?
N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 460.19 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-5-iodo-1,3-benzoxazol-4-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129201787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).