N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine

C29H25F5N2O — CID 77137969

About N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine

N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine (PubChem CID 77137969) has the molecular formula C29H25F5N2O and a molecular weight of 512.52 g/mol. Its IUPAC name is N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

• Compound Name: N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
• PubChem CID: 77137969
• Molecular Formula: C29H25F5N2O
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
• SMILES: CC(NCCC1CN(c2cc(F)cc(C(F)(F)F)c2)c2cc(F)ccc2O1)c1cccc2ccccc12
• InChI: InChI=1S/C29H25F5N2O/c1-18(25-8-4-6-19-5-2-3-7-26(19)25)35-12-11-24-17-36(27-16-21(30)9-10-28(27)37-24)23-14-20(29(32,33)34)13-22(31)15-23/h2-10,13-16,18,24,35H,11-12,17H2,1H3
• InChIKey: SNQSGHJNNMOJFX-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?

The IUPAC name of N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine (CID 77137969) is N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine.

What is the SMILES notation for N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?

The canonical SMILES for N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine is CC(NCCC1CN(c2cc(F)cc(C(F)(F)F)c2)c2cc(F)ccc2O1)c1cccc2ccccc12.

What is the InChIKey of N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?

The InChIKey is SNQSGHJNNMOJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N2O/c1-18(25-8-4-6-19-5-2-3-7-26(19)25)35-12-11-24-17-36(27-16-21(30)9-10-28(27)37-24)23-14-20(29(32,33)34)13-22(31)15-23/h2-10,13-16,18,24,35H,11-12,17H2,1H3.

What are the key properties of N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?

N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine has a molecular weight of 512.52 g/mol, XLogP of 7.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 77137969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).