1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol

C16H11F3INO4 — CID 168825215

IUPAC1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol
SMILESOCC(O)c1c(I)cc(-c2ccc(OC(F)(F)F)cc2)c2ncoc12
InChIInChI=1S/C16H11F3INO4/c17-16(18,19)25-9-3-1-8(2-4-9)10-5-11(20)13(12(23)6-22)15-14(10)21-7-24-15/h1-5,7,12,22-23H,6H2
InChIKeyJGOLGYXNEZWTKI-UHFFFAOYSA-N
MW465.17 g/mol
LogP4.02
Rot. Bonds4

About 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol

1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol (PubChem CID 168825215) has the molecular formula C16H11F3INO4 and a molecular weight of 465.17 g/mol. Its IUPAC name is 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol
PubChem CID168825215
Molecular FormulaC16H11F3INO4
Molecular Weight465.17 g/mol
Exact Mass464.97
IUPAC Name1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol
SMILESOCC(O)c1c(I)cc(-c2ccc(OC(F)(F)F)cc2)c2ncoc12
InChIInChI=1S/C16H11F3INO4/c17-16(18,19)25-9-3-1-8(2-4-9)10-5-11(20)13(12(23)6-22)15-14(10)21-7-24-15/h1-5,7,12,22-23H,6H2
InChIKeyJGOLGYXNEZWTKI-UHFFFAOYSA-N
XLogP4.02
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.17
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide
CID 168825452
1-[6-iodo-8-[4-(trifluoromethoxy)phenyl]quinoxalin-5-yl]ethanol
CID 168825271
1-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]propan-1-ol
CID 168905610
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
CID 168825312
2-fluoro-3-iodo-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 133089043
1-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodobenzene
CID 144502790
1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene
CID 162591376
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
2-amino-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 43209057
2-fluoro-4,5-bis[4-(trifluoromethoxy)phenyl]pyridine
CID 118829246
6-(1,2-dihydroxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine-2-carboxamide
CID 77169407
[2-amino-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 133086821

Frequently Asked Questions

What is the IUPAC name of 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol?
The IUPAC name of 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol (CID 168825215) is 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol?
The canonical SMILES for 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol is OCC(O)c1c(I)cc(-c2ccc(OC(F)(F)F)cc2)c2ncoc12.
What is the InChIKey of 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol?
The InChIKey is JGOLGYXNEZWTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3INO4/c17-16(18,19)25-9-3-1-8(2-4-9)10-5-11(20)13(12(23)6-22)15-14(10)21-7-24-15/h1-5,7,12,22-23H,6H2.
What are the key properties of 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol?
1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol has a molecular weight of 465.17 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol is sourced from PubChem (CID 168825215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).