(2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione

C18H18F3NO3 — CID 1106869

IUPAC(2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
SMILESCc1ccc([C@]2(C(F)(F)F)NC(=O)C3=C(CC(C)(C)CC3=O)O2)cc1
InChIInChI=1S/C18H18F3NO3/c1-10-4-6-11(7-5-10)17(18(19,20)21)22-15(24)14-12(23)8-16(2,3)9-13(14)25-17/h4-7H,8-9H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyMDCFNRHICQYKAN-KRWDZBQOSA-N
MW353.34 g/mol
LogP3.50
Rot. Bonds1

About (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione

(2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione (PubChem CID 1106869) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione.

Molecular Properties

Compound Name(2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
PubChem CID1106869
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name(2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
SMILESCc1ccc([C@]2(C(F)(F)F)NC(=O)C3=C(CC(C)(C)CC3=O)O2)cc1
InChIInChI=1S/C18H18F3NO3/c1-10-4-6-11(7-5-10)17(18(19,20)21)22-15(24)14-12(23)8-16(2,3)9-13(14)25-17/h4-7H,8-9H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyMDCFNRHICQYKAN-KRWDZBQOSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione with MolForge

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Related Compounds

7-Methyl-2-(4-methylphenyl)-2-trifluoromethyl-2,3-dihydro-4h,5h-pyrano[3,4-e][1,3]oxazine-4,5-dione
CID 129742019
7,7-Dimethyl-2-trifluoromethyl-2-phenyl-7,8-dihydro-2h-1,3-benzoxazine-4,5(3h,6h)-dione
CID 129742234
2-Trifluoromethyl-2-phenyl-7,8-dihydro-2h-1,3-benzoxazine-4,5(3h,6h)-dione
CID 129742532
2-Trifluoromethyl-2-phenyl-7,8-dihydrospiro-(1,3-benzoxazine-7,1'-cyclohexane)-4,5(3h,6h)-dione
CID 129742596
2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 3670729
7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 3093513
(2R)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 1106868
(2R)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 2305538
(2S)-2-tert-butyl-7,7-dimethyl-2-phenyl-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione
CID 2305539

Frequently Asked Questions

What is the IUPAC name of (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione?
The IUPAC name of (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione (CID 1106869) is (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione.
What is the SMILES notation for (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione?
The canonical SMILES for (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione is Cc1ccc([C@]2(C(F)(F)F)NC(=O)C3=C(CC(C)(C)CC3=O)O2)cc1.
What is the InChIKey of (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione?
The InChIKey is MDCFNRHICQYKAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-10-4-6-11(7-5-10)17(18(19,20)21)22-15(24)14-12(23)8-16(2,3)9-13(14)25-17/h4-7H,8-9H2,1-3H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione?
(2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione has a molecular weight of 353.34 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7,7-dimethyl-2-(4-methylphenyl)-2-(trifluoromethyl)-6,8-dihydro-3H-1,3-benzoxazine-4,5-dione is sourced from PubChem (CID 1106869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).