N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine

C29H26F4N2O — CID 77137819

About N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine

N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine (PubChem CID 77137819) has the molecular formula C29H26F4N2O and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

• Compound Name: N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
• PubChem CID: 77137819
• Molecular Formula: C29H26F4N2O
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
• SMILES: CC(NCCC1CN(c2ccc(C(F)(F)F)cc2)c2cccc(F)c2O1)c1cccc2ccccc12
• InChI: InChI=1S/C29H26F4N2O/c1-19(24-9-4-7-20-6-2-3-8-25(20)24)34-17-16-23-18-35(27-11-5-10-26(30)28(27)36-23)22-14-12-21(13-15-22)29(31,32)33/h2-15,19,23,34H,16-18H2,1H3
• InChIKey: UGMKTKPYUOQPDO-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?

The IUPAC name of N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine (CID 77137819) is N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine.

What is the SMILES notation for N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?

The canonical SMILES for N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine is CC(NCCC1CN(c2ccc(C(F)(F)F)cc2)c2cccc(F)c2O1)c1cccc2ccccc12.

What is the InChIKey of N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?

The InChIKey is UGMKTKPYUOQPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O/c1-19(24-9-4-7-20-6-2-3-8-25(20)24)34-17-16-23-18-35(27-11-5-10-26(30)28(27)36-23)22-14-12-21(13-15-22)29(31,32)33/h2-15,19,23,34H,16-18H2,1H3.

What are the key properties of N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?

N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine has a molecular weight of 494.53 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 77137819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).