4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C10H8F3NO2 — CID 20695457

IUPAC4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC1(C(F)(F)F)OC(=O)Nc2ccccc21
InChIInChI=1S/C10H8F3NO2/c1-9(10(11,12)13)6-4-2-3-5-7(6)14-8(15)16-9/h2-5H,1H3,(H,14,15)
InChIKeyUNMPHSLIKTYPCX-UHFFFAOYSA-N
MW231.17 g/mol
LogP3.03
Rot. Bonds

About 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 20695457) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID20695457
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC1(C(F)(F)F)OC(=O)Nc2ccccc21
InChIInChI=1S/C10H8F3NO2/c1-9(10(11,12)13)6-4-2-3-5-7(6)14-8(15)16-9/h2-5H,1H3,(H,14,15)
InChIKeyUNMPHSLIKTYPCX-UHFFFAOYSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 20695457) is 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CC1(C(F)(F)F)OC(=O)Nc2ccccc21.
What is the InChIKey of 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is UNMPHSLIKTYPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-9(10(11,12)13)6-4-2-3-5-7(6)14-8(15)16-9/h2-5H,1H3,(H,14,15).
What are the key properties of 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 231.17 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 20695457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).