5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one

C8H4F3NO2 — CID 26852

IUPAC5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C8H4F3NO2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13)
InChIKeyDNBWZEBCBIKPNJ-UHFFFAOYSA-N
MW203.12 g/mol
LogP2.14
Rot. Bonds

About 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one

5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one (PubChem CID 26852) has the molecular formula C8H4F3NO2 and a molecular weight of 203.12 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one
PubChem CID26852
Molecular FormulaC8H4F3NO2
Molecular Weight203.12 g/mol
Exact Mass203.02
IUPAC Name5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C8H4F3NO2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13)
InChIKeyDNBWZEBCBIKPNJ-UHFFFAOYSA-N
XLogP2.14
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2(3H)-Benzoxazolone
CID 6043
3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
5-Methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 322632
Acetamide, N-(2-methoxy-5-methylphenyl)-
CID 81412
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
5-Fluoro-2(3H)-benzoxazolone
CID 287208
6-methyl-1,3-benzoxazol-2(3H)-one
CID 322634
5-Methyl-1,3-benzoxazole-2(3H)-thione
CID 710258
US10226452, Example 13
CID 127040091
2-(Acetylamino)-4-methylphenyl acetate
CID 734306
N-[2-ethoxy-5-(trifluoromethyl)phenyl]acetamide
CID 685244

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one (CID 26852) is 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is DNBWZEBCBIKPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13).
What are the key properties of 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one?
5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 203.12 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 26852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).