2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid

C15H19BrF3NO3 — CID 122128411

IUPAC2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1ccc(OC(F)(F)F)c(Br)c1)C(=O)O
InChIInChI=1S/C15H19BrF3NO3/c1-3-14(4-2,13(21)22)9-20-8-10-5-6-12(11(16)7-10)23-15(17,18)19/h5-7,20H,3-4,8-9H2,1-2H3,(H,21,22)
InChIKeyWOILIXJTJFVWPV-UHFFFAOYSA-N
MW398.22 g/mol
LogP4.33
Rot. Bonds8

About 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid

2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128411) has the molecular formula C15H19BrF3NO3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128411
Molecular FormulaC15H19BrF3NO3
Molecular Weight398.22 g/mol
Exact Mass397.05
IUPAC Name2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1ccc(OC(F)(F)F)c(Br)c1)C(=O)O
InChIInChI=1S/C15H19BrF3NO3/c1-3-14(4-2,13(21)22)9-20-8-10-5-6-12(11(16)7-10)23-15(17,18)19/h5-7,20H,3-4,8-9H2,1-2H3,(H,21,22)
InChIKeyWOILIXJTJFVWPV-UHFFFAOYSA-N
XLogP4.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]-N-ethylpropanamide
CID 107342252
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128997
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
CID 107342475
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid (CID 122128411) is 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1ccc(OC(F)(F)F)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is WOILIXJTJFVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO3/c1-3-14(4-2,13(21)22)9-20-8-10-5-6-12(11(16)7-10)23-15(17,18)19/h5-7,20H,3-4,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid?
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 398.22 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).