fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H25F4N3O3 — CID 144994922

About fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 144994922) has the molecular formula C22H25F4N3O3 and a molecular weight of 455.45 g/mol. Its IUPAC name is fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 144994922
• Molecular Formula: C22H25F4N3O3
• Molecular Weight: 455.45 g/mol
• Exact Mass: 455.18
• IUPAC Name: fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCCNC(=O)C1CN(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2O1.CF
• InChI: InChI=1S/C21H22F3N3O3.CH3F/c1-2-10-25-20(29)18-12-27(16-8-3-4-9-17(16)30-18)13-19(28)26-15-7-5-6-14(11-15)21(22,23)24;1-2/h3-9,11,18H,2,10,12-13H2,1H3,(H,25,29)(H,26,28);1H3
• InChIKey: UAOKCSOPPRMHBM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.45
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 144994922) is fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)C1CN(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2O1.CF.

What is the InChIKey of fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UAOKCSOPPRMHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3.CH3F/c1-2-10-25-20(29)18-12-27(16-8-3-4-9-17(16)30-18)13-19(28)26-15-7-5-6-14(11-15)21(22,23)24;1-2/h3-9,11,18H,2,10,12-13H2,1H3,(H,25,29)(H,26,28);1H3.

What are the key properties of fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 455.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 144994922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).