1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol

C9H6F3NO3 — CID 119082013

IUPAC1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)(c1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)8(14,15)7-13-5-3-1-2-4-6(5)16-7/h1-4,14-15H
InChIKeyIWJWDBNSECYUQW-UHFFFAOYSA-N
MW233.14 g/mol
LogP1.53
Rot. Bonds1

About 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol

1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol (PubChem CID 119082013) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
PubChem CID119082013
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)(c1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)8(14,15)7-13-5-3-1-2-4-6(5)16-7/h1-4,14-15H
InChIKeyIWJWDBNSECYUQW-UHFFFAOYSA-N
XLogP1.53
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
CID 87259215
2-[bromo(difluoro)methyl]-1,3-benzoxazole
CID 10681971
1,1-bis(1,3-benzoxazol-2-yl)prop-2-en-1-ol
CID 11231642
1-(1,3-benzoxazol-2-yl)-1-(methylamino)ethanol
CID 150066000
2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanone
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2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(4-phenylphenyl)ethanone
CID 5278388
2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
2-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 154146633
2-(2-methylpentan-2-yl)-1,3-benzoxazole
CID 139407128
[1,3-benzoxazol-2-yl(difluoro)methyl]-(4-chlorophenyl)diazene
CID 141476146
N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide
CID 166429094
2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole
CID 10489184

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol (CID 119082013) is 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol is OC(O)(c1nc2ccccc2o1)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is IWJWDBNSECYUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3/c10-9(11,12)8(14,15)7-13-5-3-1-2-4-6(5)16-7/h1-4,14-15H.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol?
1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 233.14 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 119082013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).