4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine

C17H13F3N2O3 — CID 122377016

IUPAC4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
SMILESCC1(CC(F)(F)F)OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21
InChIInChI=1S/C17H13F3N2O3/c1-16(10-17(18,19)20)13-4-2-3-5-14(13)21-15(25-16)11-6-8-12(9-7-11)22(23)24/h2-9H,10H2,1H3
InChIKeyPYUDRRKMFPAJIL-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.87
Rot. Bonds3

About 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine

4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine (PubChem CID 122377016) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine.

Molecular Properties

Compound Name4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
PubChem CID122377016
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
SMILESCC1(CC(F)(F)F)OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21
InChIInChI=1S/C17H13F3N2O3/c1-16(10-17(18,19)20)13-4-2-3-5-14(13)21-15(25-16)11-6-8-12(9-7-11)22(23)24/h2-9H,10H2,1H3
InChIKeyPYUDRRKMFPAJIL-UHFFFAOYSA-N
XLogP4.87
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
CID 154714278
2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine
CID 169224673
3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile
CID 163288493
4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide
CID 169224672
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
trimethyl-[[2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-yl]methyl]silane
CID 42611516
(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 15896957
2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine
CID 12540831
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
2-(4-nitrophenyl)-1-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)propan-2-ol
CID 162347476
5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde
CID 175523601

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The IUPAC name of 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine (CID 122377016) is 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine.
What is the SMILES notation for 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The canonical SMILES for 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine is CC1(CC(F)(F)F)OC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc21.
What is the InChIKey of 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The InChIKey is PYUDRRKMFPAJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-16(10-17(18,19)20)13-4-2-3-5-14(13)21-15(25-16)11-6-8-12(9-7-11)22(23)24/h2-9H,10H2,1H3.
What are the key properties of 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine has a molecular weight of 350.30 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine is sourced from PubChem (CID 122377016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).