5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one

C18H13BrF3NO3 — CID 66697102

IUPAC5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C(=O)c1ccc2oc(=O)n(C)c2c1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C18H13BrF3NO3/c1-9(12-5-4-11(19)8-13(12)18(20,21)22)16(24)10-3-6-15-14(7-10)23(2)17(25)26-15/h3-9H,1-2H3
InChIKeyHGNIPKPPEFALAR-UHFFFAOYSA-N
MW428.20 g/mol
LogP4.90
Rot. Bonds3

About 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one

5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 66697102) has the molecular formula C18H13BrF3NO3 and a molecular weight of 428.20 g/mol. Its IUPAC name is 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID66697102
Molecular FormulaC18H13BrF3NO3
Molecular Weight428.20 g/mol
Exact Mass427.00
IUPAC Name5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C(=O)c1ccc2oc(=O)n(C)c2c1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C18H13BrF3NO3/c1-9(12-5-4-11(19)8-13(12)18(20,21)22)16(24)10-3-6-15-14(7-10)23(2)17(25)26-15/h3-9H,1-2H3
InChIKeyHGNIPKPPEFALAR-UHFFFAOYSA-N
XLogP4.90
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one (CID 66697102) is 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one is CC(C(=O)c1ccc2oc(=O)n(C)c2c1)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is HGNIPKPPEFALAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3NO3/c1-9(12-5-4-11(19)8-13(12)18(20,21)22)16(24)10-3-6-15-14(7-10)23(2)17(25)26-15/h3-9H,1-2H3.
What are the key properties of 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one?
5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 428.20 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-bromo-2-(trifluoromethyl)phenyl]propanoyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 66697102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).