1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone

C19H14F5NO5 — CID 159499513

IUPAC1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
SMILESO=C(COCCO)c1cc2ocnc2c(F)c1Cc1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C19H14F5NO5/c20-14-6-11(30-19(22,23)24)2-1-10(14)5-13-12(15(27)8-28-4-3-26)7-16-18(17(13)21)25-9-29-16/h1-2,6-7,9,26H,3-5,8H2
InChIKeyLZEYKHAJBYENFM-UHFFFAOYSA-N
MW431.31 g/mol
LogP3.79
Rot. Bonds8

About 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone

1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone (PubChem CID 159499513) has the molecular formula C19H14F5NO5 and a molecular weight of 431.31 g/mol. Its IUPAC name is 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
PubChem CID159499513
Molecular FormulaC19H14F5NO5
Molecular Weight431.31 g/mol
Exact Mass431.08
IUPAC Name1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
SMILESO=C(COCCO)c1cc2ocnc2c(F)c1Cc1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C19H14F5NO5/c20-14-6-11(30-19(22,23)24)2-1-10(14)5-13-12(15(27)8-28-4-3-26)7-16-18(17(13)21)25-9-29-16/h1-2,6-7,9,26H,3-5,8H2
InChIKeyLZEYKHAJBYENFM-UHFFFAOYSA-N
XLogP3.79
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362
2-(1,3-dihydroxypropan-2-yloxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzothiazol-6-yl]ethanone
CID 149373928
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 118813230
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300
3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid
CID 147835566
1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone
CID 148820622
(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
CID 97109406
potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
CID 158515896
1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol
CID 168825215
methyl 5-[1,3-benzoxazol-5-yl-[4-(trifluoromethoxy)phenyl]sulfamoyl]-2-ethylbenzoate
CID 69421554
N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide
CID 168825452

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone?
The IUPAC name of 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone (CID 159499513) is 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone.
What is the SMILES notation for 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone?
The canonical SMILES for 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone is O=C(COCCO)c1cc2ocnc2c(F)c1Cc1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone?
The InChIKey is LZEYKHAJBYENFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5NO5/c20-14-6-11(30-19(22,23)24)2-1-10(14)5-13-12(15(27)8-28-4-3-26)7-16-18(17(13)21)25-9-29-16/h1-2,6-7,9,26H,3-5,8H2.
What are the key properties of 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone?
1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone has a molecular weight of 431.31 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone is sourced from PubChem (CID 159499513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).