ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium

C19H21F4N2O2+ — CID 9349347

IUPACethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H20F4N2O2/c1-4-25(10-12-5-8-16(27-3)14(21)9-12)11(2)19(26)24-15-7-6-13(20)17(22)18(15)23/h5-9,11H,4,10H2,1-3H3,(H,24,26)/p+1/t11-/m0/s1
InChIKeyKRYDVRVRBWYCAW-NSHDSACASA-O
MW385.38 g/mol
LogP2.68
Rot. Bonds7

About ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (PubChem CID 9349347) has the molecular formula C19H21F4N2O2+ and a molecular weight of 385.38 g/mol. Its IUPAC name is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.

Molecular Properties

Compound Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
PubChem CID9349347
Molecular FormulaC19H21F4N2O2+
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H20F4N2O2/c1-4-25(10-12-5-8-16(27-3)14(21)9-12)11(2)19(26)24-15-7-6-13(20)17(22)18(15)23/h5-9,11H,4,10H2,1-3H3,(H,24,26)/p+1/t11-/m0/s1
InChIKeyKRYDVRVRBWYCAW-NSHDSACASA-O
XLogP2.68
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 9268646
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 9349371
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9349147
(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8805562
(5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2438618
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431823
methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8517438
2,3,4-trifluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43090343
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426
2-(3,4-dimethoxyanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 78670468

Frequently Asked Questions

What is the IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (CID 9349347) is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.
What is the SMILES notation for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The canonical SMILES for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is CC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The InChIKey is KRYDVRVRBWYCAW-NSHDSACASA-O. The full InChI is InChI=1S/C19H20F4N2O2/c1-4-25(10-12-5-8-16(27-3)14(21)9-12)11(2)19(26)24-15-7-6-13(20)17(22)18(15)23/h5-9,11H,4,10H2,1-3H3,(H,24,26)/p+1/t11-/m0/s1.
What are the key properties of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium has a molecular weight of 385.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is sourced from PubChem (CID 9349347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).