methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate

C17H21BrF3NO3 — CID 75496983

IUPACmethyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate
SMILESCOC(=O)CCN(Cc1cc(Br)cc(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C17H21BrF3NO3/c1-24-16(23)2-5-22(15-3-6-25-7-4-15)11-12-8-13(17(19,20)21)10-14(18)9-12/h8-10,15H,2-7,11H2,1H3
InChIKeyWTTOYYSJAAZIOS-UHFFFAOYSA-N
MW424.26 g/mol
LogP4.01
Rot. Bonds6

About methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate

methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate (PubChem CID 75496983) has the molecular formula C17H21BrF3NO3 and a molecular weight of 424.26 g/mol. Its IUPAC name is methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate
PubChem CID75496983
Molecular FormulaC17H21BrF3NO3
Molecular Weight424.26 g/mol
Exact Mass423.07
IUPAC Namemethyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate
SMILESCOC(=O)CCN(Cc1cc(Br)cc(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C17H21BrF3NO3/c1-24-16(23)2-5-22(15-3-6-25-7-4-15)11-12-8-13(17(19,20)21)10-14(18)9-12/h8-10,15H,2-7,11H2,1H3
InChIKeyWTTOYYSJAAZIOS-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate with MolForge

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Related Compounds

ethyl 2-[3-bromo-2-fluoro-5-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]-2,2-difluoroacetate
CID 177951463
N-[(3-bromo-4-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 54971250
3-[(3-Bromophenyl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 55147872
Methyl 3-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoate
CID 56408098
Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-3-carboxylate
CID 61036679
Methyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]-2-methylpropanoate
CID 61066834
Methyl 2-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-2-yl]acetate
CID 61362023
Ethyl 1-[(5-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 61939334
Methyl 2-[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-2-yl]acetate
CID 61940870
Methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-methylpropanoate
CID 61949094
Ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
Ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate
CID 62012793

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate (CID 75496983) is methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate is COC(=O)CCN(Cc1cc(Br)cc(C(F)(F)F)c1)C1CCOCC1.
What is the InChIKey of methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate?
The InChIKey is WTTOYYSJAAZIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3NO3/c1-24-16(23)2-5-22(15-3-6-25-7-4-15)11-12-8-13(17(19,20)21)10-14(18)9-12/h8-10,15H,2-7,11H2,1H3.
What are the key properties of methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate?
methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate has a molecular weight of 424.26 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-bromo-5-(trifluoromethyl)phenyl]methyl-(oxan-4-yl)amino]propanoate is sourced from PubChem (CID 75496983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).