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

C17H17F4N2O+ — CID 9034558

IUPAC(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+](C)Cc1ccccc1F
InChIInChI=1S/C17H16F4N2O/c1-10(23(2)9-11-5-3-4-6-12(11)18)17(24)22-14-8-7-13(19)15(20)16(14)21/h3-8,10H,9H2,1-2H3,(H,22,24)/p+1/t10-/m0/s1
InChIKeyONRNNWLUDFBCSC-JTQLQIEISA-O
MW341.33 g/mol
LogP2.28
Rot. Bonds5

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

(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (PubChem CID 9034558) has the molecular formula C17H17F4N2O+ and a molecular weight of 341.33 g/mol. Its IUPAC name is (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.

Molecular Properties

Compound Name(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
PubChem CID9034558
Molecular FormulaC17H17F4N2O+
Molecular Weight341.33 g/mol
Exact Mass341.13
IUPAC Name(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+](C)Cc1ccccc1F
InChIInChI=1S/C17H16F4N2O/c1-10(23(2)9-11-5-3-4-6-12(11)18)17(24)22-14-8-7-13(19)15(20)16(14)21/h3-8,10H,9H2,1-2H3,(H,22,24)/p+1/t10-/m0/s1
InChIKeyONRNNWLUDFBCSC-JTQLQIEISA-O
XLogP2.28
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517814
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517835
methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8517438
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517771
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 2443661
(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
(2-bromophenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515487
methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9265037
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2554905
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 9356868
benzyl-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274668

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The IUPAC name of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (CID 9034558) is (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.
What is the SMILES notation for (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The canonical SMILES for (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+](C)Cc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The InChIKey is ONRNNWLUDFBCSC-JTQLQIEISA-O. The full InChI is InChI=1S/C17H16F4N2O/c1-10(23(2)9-11-5-3-4-6-12(11)18)17(24)22-14-8-7-13(19)15(20)16(14)21/h3-8,10H,9H2,1-2H3,(H,22,24)/p+1/t10-/m0/s1.
What are the key properties of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium has a molecular weight of 341.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is sourced from PubChem (CID 9034558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).