[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium

C17H18BrClFN2O+ — CID 9263413

IUPAC[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium
SMILESCC[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1F)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrClFN2O/c1-2-15(11-3-5-12(18)6-4-11)21-10-17(23)22-16-9-13(19)7-8-14(16)20/h3-9,15,21H,2,10H2,1H3,(H,22,23)/p+1/t15-/m1/s1
InChIKeyQYMVIERMYQKSBC-OAHLLOKOSA-O
MW400.70 g/mol
LogP3.89
Rot. Bonds6

About [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium

[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium (PubChem CID 9263413) has the molecular formula C17H18BrClFN2O+ and a molecular weight of 400.70 g/mol. Its IUPAC name is [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium
PubChem CID9263413
Molecular FormulaC17H18BrClFN2O+
Molecular Weight400.70 g/mol
Exact Mass399.03
IUPAC Name[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium
SMILESCC[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1F)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrClFN2O/c1-2-15(11-3-5-12(18)6-4-11)21-10-17(23)22-16-9-13(19)7-8-14(16)20/h3-9,15,21H,2,10H2,1H3,(H,22,23)/p+1/t15-/m1/s1
InChIKeyQYMVIERMYQKSBC-OAHLLOKOSA-O
XLogP3.89
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium with MolForge

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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-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9263642
[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9263737
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 9263412
[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710771
[(1R)-1-(4-bromophenyl)propyl]-[2-(2,6-diethylanilino)-2-oxoethyl]azanium
CID 9263599
[(1R)-1-(4-bromophenyl)propyl]-[2-(ethylcarbamoylamino)-2-oxoethyl]azanium
CID 9263277
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9263707
2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-(2,5-difluorophenyl)acetamide
CID 9263902
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9336001
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium
CID 8643776

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium (CID 9263413) is [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium is CC[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1F)c1ccc(Br)cc1.
What is the InChIKey of [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium?
The InChIKey is QYMVIERMYQKSBC-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H17BrClFN2O/c1-2-15(11-3-5-12(18)6-4-11)21-10-17(23)22-16-9-13(19)7-8-14(16)20/h3-9,15,21H,2,10H2,1H3,(H,22,23)/p+1/t15-/m1/s1.
What are the key properties of [(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium?
[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium has a molecular weight of 400.70 g/mol, XLogP of 3.89, 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-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9263413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).