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

C18H19BrF3N2O2+ — CID 2438618

IUPAC(5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCOc1ccc(Br)cc1C[NH+](C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H18BrF3N2O2/c1-10(18(25)23-14-6-5-13(20)16(21)17(14)22)24(2)9-11-8-12(19)4-7-15(11)26-3/h4-8,10H,9H2,1-3H3,(H,23,25)/p+1/t10-/m0/s1
InChIKeyALQRZMREDNMMNZ-JTQLQIEISA-O
MW432.26 g/mol
LogP2.92
Rot. Bonds6

About (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium

(5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (PubChem CID 2438618) has the molecular formula C18H19BrF3N2O2+ and a molecular weight of 432.26 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
PubChem CID2438618
Molecular FormulaC18H19BrF3N2O2+
Molecular Weight432.26 g/mol
Exact Mass431.06
IUPAC Name(5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCOc1ccc(Br)cc1C[NH+](C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H18BrF3N2O2/c1-10(18(25)23-14-6-5-13(20)16(21)17(14)22)24(2)9-11-8-12(19)4-7-15(11)26-3/h4-8,10H,9H2,1-3H3,(H,23,25)/p+1/t10-/m0/s1
InChIKeyALQRZMREDNMMNZ-JTQLQIEISA-O
XLogP2.92
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 52.92
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

(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8805562
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9034558
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9136846
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9349347
(5-bromo-2-methoxyphenyl)methyl-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
CID 8810489
methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8517438
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2509122
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-methylazanium
CID 9136792
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 2689916
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805602
methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9265037
2-(3,4-dimethoxyanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 78670468

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (CID 2438618) is (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is COc1ccc(Br)cc1C[NH+](C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The InChIKey is ALQRZMREDNMMNZ-JTQLQIEISA-O. The full InChI is InChI=1S/C18H18BrF3N2O2/c1-10(18(25)23-14-6-5-13(20)16(21)17(14)22)24(2)9-11-8-12(19)4-7-15(11)26-3/h4-8,10H,9H2,1-3H3,(H,23,25)/p+1/t10-/m0/s1.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
(5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium has a molecular weight of 432.26 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is sourced from PubChem (CID 2438618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).