1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine

C22H19F12NO3 — CID 175806112

About 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine

1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine (PubChem CID 175806112) has the molecular formula C22H19F12NO3 and a molecular weight of 573.37 g/mol. Its IUPAC name is 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine.

Molecular Properties

• Compound Name: 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
• PubChem CID: 175806112
• Molecular Formula: C22H19F12NO3
• Molecular Weight: 573.37 g/mol
• Exact Mass: 573.12
• IUPAC Name: 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
• SMILES: FC(F)(F)Oc1cccc(CCc2ccccc2OCCCC(OC(F)(F)F)N(C(F)(F)F)C(F)(F)F)c1
• InChI: InChI=1S/C22H19F12NO3/c23-19(24,25)35(20(26,27)28)18(38-22(32,33)34)9-4-12-36-17-8-2-1-6-15(17)11-10-14-5-3-7-16(13-14)37-21(29,30)31/h1-3,5-8,13,18H,4,9-12H2
• InChIKey: AZNOKUIESDQEHR-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.37
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine?

The IUPAC name of 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine (CID 175806112) is 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine.

What is the SMILES notation for 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine?

The canonical SMILES for 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine is FC(F)(F)Oc1cccc(CCc2ccccc2OCCCC(OC(F)(F)F)N(C(F)(F)F)C(F)(F)F)c1.

What is the InChIKey of 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine?

The InChIKey is AZNOKUIESDQEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F12NO3/c23-19(24,25)35(20(26,27)28)18(38-22(32,33)34)9-4-12-36-17-8-2-1-6-15(17)11-10-14-5-3-7-16(13-14)37-21(29,30)31/h1-3,5-8,13,18H,4,9-12H2.

What are the key properties of 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine?

1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine has a molecular weight of 573.37 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 175806112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).