[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium

C17H16F5N2O+ — CID 9369456

IUPAC[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F5N2O/c1-10(14-6-5-12(18)8-15(14)19)23-9-16(25)24-13-4-2-3-11(7-13)17(20,21)22/h2-8,10,23H,9H2,1H3,(H,24,25)/p+1/t10-/m0/s1
InChIKeyOXQMITOQYKLPAM-JTQLQIEISA-O
MW359.32 g/mol
LogP3.25
Rot. Bonds5

About [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium (PubChem CID 9369456) has the molecular formula C17H16F5N2O+ and a molecular weight of 359.32 g/mol. Its IUPAC name is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
PubChem CID9369456
Molecular FormulaC17H16F5N2O+
Molecular Weight359.32 g/mol
Exact Mass359.12
IUPAC Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F5N2O/c1-10(14-6-5-12(18)8-15(14)19)23-9-16(25)24-13-4-2-3-11(7-13)17(20,21)22/h2-8,10,23H,9H2,1H3,(H,24,25)/p+1/t10-/m0/s1
InChIKeyOXQMITOQYKLPAM-JTQLQIEISA-O
XLogP3.25
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium with MolForge

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Related Compounds

[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9369550
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369639
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(naphthalen-2-ylamino)-2-oxoethyl]azanium
CID 9369869
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9369197
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium
CID 9118852
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9368769
[2-(3-fluoroanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919141
[2-(methylamino)-2-oxoethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
CID 8771629
2,4-difluoro-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 55529533
CID 89006052
CID 89006052
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3-fluoroanilino)-2-oxoethyl]azanium
CID 9336359
2-[acetyl(propan-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113158239

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium (CID 9369456) is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1F.
What is the InChIKey of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium?
The InChIKey is OXQMITOQYKLPAM-JTQLQIEISA-O. The full InChI is InChI=1S/C17H15F5N2O/c1-10(14-6-5-12(18)8-15(14)19)23-9-16(25)24-13-4-2-3-11(7-13)17(20,21)22/h2-8,10,23H,9H2,1H3,(H,24,25)/p+1/t10-/m0/s1.
What are the key properties of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium?
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium has a molecular weight of 359.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium is sourced from PubChem (CID 9369456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).