2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C13H15BrClF3N2O3 — CID 119913394

IUPAC2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H14BrF3N2O3.ClH/c1-7(12(21)22)19(2)6-11(20)18-8-3-4-10(14)9(5-8)13(15,16)17;/h3-5,7H,6H2,1-2H3,(H,18,20)(H,21,22);1H
InChIKeyAULOMLHPJJQFSO-UHFFFAOYSA-N
MW419.63 g/mol
LogP3.23
Rot. Bonds5

About 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119913394) has the molecular formula C13H15BrClF3N2O3 and a molecular weight of 419.63 g/mol. Its IUPAC name is 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119913394
Molecular FormulaC13H15BrClF3N2O3
Molecular Weight419.63 g/mol
Exact Mass417.99
IUPAC Name2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H14BrF3N2O3.ClH/c1-7(12(21)22)19(2)6-11(20)18-8-3-4-10(14)9(5-8)13(15,16)17;/h3-5,7H,6H2,1-2H3,(H,18,20)(H,21,22);1H
InChIKeyAULOMLHPJJQFSO-UHFFFAOYSA-N
XLogP3.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanoic acid
CID 119913712
2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119912479
(2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 79001303
(2R)-N-carbamoyl-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 38349898
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912469
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-chloro-2-methylpropanamide
CID 62727569
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913063
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 64854761

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119913394) is 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.Cl.
What is the InChIKey of 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is AULOMLHPJJQFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O3.ClH/c1-7(12(21)22)19(2)6-11(20)18-8-3-4-10(14)9(5-8)13(15,16)17;/h3-5,7H,6H2,1-2H3,(H,18,20)(H,21,22);1H.
What are the key properties of 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 419.63 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).