3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid

C12H13BrF3NO2 — CID 122037242

IUPAC3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3NO2/c1-17(5-4-11(18)19)7-8-6-9(12(14,15)16)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyXCBNHEMJJAMCQJ-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.37
Rot. Bonds5

About 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid

3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid (PubChem CID 122037242) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
PubChem CID122037242
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3NO2/c1-17(5-4-11(18)19)7-8-6-9(12(14,15)16)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyXCBNHEMJJAMCQJ-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887
2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol
CID 72722956
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
CID 143282104
N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 145448262
5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
CID 118457380
2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
CID 114043605
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide
CID 172652100
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 120782419
3-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 60988760
3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid
CID 60986639

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid (CID 122037242) is 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid?
The InChIKey is XCBNHEMJJAMCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-17(5-4-11(18)19)7-8-6-9(12(14,15)16)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid?
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid has a molecular weight of 340.14 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122037242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).