2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one

C32H25BrF6N2O8 — CID 158105119

IUPAC2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2o1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CCO.OCCBr
InChIInChI=1S/C16H12F3NO4.C14H8F3NO3.C2H5BrO/c17-16(18,19)24-12-4-1-10(2-5-12)11-3-6-14-13(9-11)20(7-8-21)15(22)23-14;15-14(16,17)21-10-4-1-8(2-5-10)9-3-6-12-11(7-9)18-13(19)20-12;3-1-2-4/h1-6,9,21H,7-8H2;1-7H,(H,18,19);4H,1-2H2
InChIKeyFPSUMWXEEMOVEE-UHFFFAOYSA-N
MW759.45 g/mol
LogP7.21
Rot. Bonds7

About 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one

2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one (PubChem CID 158105119) has the molecular formula C32H25BrF6N2O8 and a molecular weight of 759.45 g/mol. Its IUPAC name is 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one
PubChem CID158105119
Molecular FormulaC32H25BrF6N2O8
Molecular Weight759.45 g/mol
Exact Mass758.07
IUPAC Name2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2o1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CCO.OCCBr
InChIInChI=1S/C16H12F3NO4.C14H8F3NO3.C2H5BrO/c17-16(18,19)24-12-4-1-10(2-5-12)11-3-6-14-13(9-11)20(7-8-21)15(22)23-14;15-14(16,17)21-10-4-1-8(2-5-10)9-3-6-12-11(7-9)18-13(19)20-12;3-1-2-4/h1-6,9,21H,7-8H2;1-7H,(H,18,19);4H,1-2H2
InChIKeyFPSUMWXEEMOVEE-UHFFFAOYSA-N
XLogP7.21
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.45
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412754
3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 154613042
tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 135304625
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
1-(2-pyrimidin-2-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
CID 142412661
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one
CID 162570651
3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one
CID 162722532
3-(methylsulfonylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412875
3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazine-2,4-dione
CID 10082863
3-[[(1R)-2,2-difluorocyclopropyl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412891

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one (CID 158105119) is 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2o1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CCO.OCCBr.
What is the InChIKey of 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is FPSUMWXEEMOVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4.C14H8F3NO3.C2H5BrO/c17-16(18,19)24-12-4-1-10(2-5-12)11-3-6-14-13(9-11)20(7-8-21)15(22)23-14;15-14(16,17)21-10-4-1-8(2-5-10)9-3-6-12-11(7-9)18-13(19)20-12;3-1-2-4/h1-6,9,21H,7-8H2;1-7H,(H,18,19);4H,1-2H2.
What are the key properties of 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one?
2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 759.45 g/mol, XLogP of 7.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 158105119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).