tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate

C21H20ClF2N3O3 — CID 59841042

About tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate

tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate (PubChem CID 59841042) has the molecular formula C21H20ClF2N3O3 and a molecular weight of 435.86 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate
• PubChem CID: 59841042
• Molecular Formula: C21H20ClF2N3O3
• Molecular Weight: 435.86 g/mol
• Exact Mass: 435.12
• IUPAC Name: tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2/c(=N/c2cc(F)cc(F)c2)o1
• InChI: InChI=1S/C21H20ClF2N3O3/c1-11(25-20(28)30-21(2,3)4)18-27-16-7-5-6-15(22)17(16)19(29-18)26-14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,25,28)/b26-19-
• InChIKey: ULNWEQMIDINSRX-XHPQRKPJSA-N
• XLogP: 5.58
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.86
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate (CID 59841042) is tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2/c(=N/c2cc(F)cc(F)c2)o1.

What is the InChIKey of tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate?

The InChIKey is ULNWEQMIDINSRX-XHPQRKPJSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3/c1-11(25-20(28)30-21(2,3)4)18-27-16-7-5-6-15(22)17(16)19(29-18)26-14-9-12(23)8-13(24)10-14/h5-11H,1-4H3,(H,25,28)/b26-19-.

What are the key properties of tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate?

tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate has a molecular weight of 435.86 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-chloro-4-(3,5-difluorophenyl)imino-3,1-benzoxazin-2-yl]ethyl]carbamate is sourced from PubChem (CID 59841042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).