6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C13H10ClF3N2O3 — CID 154203375

IUPAC6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(CN2C=COC2)(C(F)(F)F)O1
InChIInChI=1S/C13H10ClF3N2O3/c14-8-1-2-10-9(5-8)12(13(15,16)17,22-11(20)18-10)6-19-3-4-21-7-19/h1-5H,6-7H2,(H,18,20)
InChIKeyBOICLOVEYBNAGT-UHFFFAOYSA-N
MW334.68 g/mol
LogP3.42
Rot. Bonds2

About 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 154203375) has the molecular formula C13H10ClF3N2O3 and a molecular weight of 334.68 g/mol. Its IUPAC name is 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID154203375
Molecular FormulaC13H10ClF3N2O3
Molecular Weight334.68 g/mol
Exact Mass334.03
IUPAC Name6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(CN2C=COC2)(C(F)(F)F)O1
InChIInChI=1S/C13H10ClF3N2O3/c14-8-1-2-10-9(5-8)12(13(15,16)17,22-11(20)18-10)6-19-3-4-21-7-19/h1-5H,6-7H2,(H,18,20)
InChIKeyBOICLOVEYBNAGT-UHFFFAOYSA-N
XLogP3.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 154203375) is 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is O=C1Nc2ccc(Cl)cc2C(CN2C=COC2)(C(F)(F)F)O1.
What is the InChIKey of 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is BOICLOVEYBNAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3/c14-8-1-2-10-9(5-8)12(13(15,16)17,22-11(20)18-10)6-19-3-4-21-7-19/h1-5H,6-7H2,(H,18,20).
What are the key properties of 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 334.68 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 154203375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).