[(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C17H17BrF3N2O+ — CID 9263642

IUPAC[(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCC[C@@H]([NH2+]CC(=O)Nc1ccc(F)c(F)c1F)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrF3N2O/c1-2-13(10-3-5-11(18)6-4-10)22-9-15(24)23-14-8-7-12(19)16(20)17(14)21/h3-8,13,22H,2,9H2,1H3,(H,23,24)/p+1/t13-/m1/s1
InChIKeyPQYSRWDWSJDALL-CYBMUJFWSA-O
MW402.23 g/mol
LogP3.52
Rot. Bonds6

About [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

[(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9263642) has the molecular formula C17H17BrF3N2O+ and a molecular weight of 402.23 g/mol. Its IUPAC name is [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9263642
Molecular FormulaC17H17BrF3N2O+
Molecular Weight402.23 g/mol
Exact Mass401.05
IUPAC Name[(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCC[C@@H]([NH2+]CC(=O)Nc1ccc(F)c(F)c1F)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrF3N2O/c1-2-13(10-3-5-11(18)6-4-10)22-9-15(24)23-14-8-7-12(19)16(20)17(14)21/h3-8,13,22H,2,9H2,1H3,(H,23,24)/p+1/t13-/m1/s1
InChIKeyPQYSRWDWSJDALL-CYBMUJFWSA-O
XLogP3.52
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.52
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

[(1R)-1-(4-bromophenyl)propyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263710
[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263413
[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9263737
[(1R)-1-(4-bromophenyl)propyl]-[2-(2,6-diethylanilino)-2-oxoethyl]azanium
CID 9263599
[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710771
[(1R)-1-(4-bromophenyl)propyl]-[2-(ethylcarbamoylamino)-2-oxoethyl]azanium
CID 9263277
2-(4-bromophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 2631889
[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium
CID 8643776
2-[(4-bromophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2698726
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9263707
[(1R)-1-(4-bromophenyl)propyl]-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]azanium
CID 8643284

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9263642) is [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is CC[C@@H]([NH2+]CC(=O)Nc1ccc(F)c(F)c1F)c1ccc(Br)cc1.
What is the InChIKey of [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is PQYSRWDWSJDALL-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H16BrF3N2O/c1-2-13(10-3-5-11(18)6-4-10)22-9-15(24)23-14-8-7-12(19)16(20)17(14)21/h3-8,13,22H,2,9H2,1H3,(H,23,24)/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
[(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 402.23 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9263642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).