2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid

C14H18F3NO4 — CID 122120264

IUPAC2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
SMILESCC(CN(C)CCOc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H18F3NO4/c1-10(13(19)20)9-18(2)7-8-21-11-3-5-12(6-4-11)22-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H,19,20)
InChIKeyLQXJZWTWMFCNJX-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.62
Rot. Bonds8

About 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid

2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid (PubChem CID 122120264) has the molecular formula C14H18F3NO4 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
PubChem CID122120264
Molecular FormulaC14H18F3NO4
Molecular Weight321.29 g/mol
Exact Mass321.12
IUPAC Name2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
SMILESCC(CN(C)CCOc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H18F3NO4/c1-10(13(19)20)9-18(2)7-8-21-11-3-5-12(6-4-11)22-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H,19,20)
InChIKeyLQXJZWTWMFCNJX-UHFFFAOYSA-N
XLogP2.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 119913329
methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
CID 122120229
3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid
CID 82329442
3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid
CID 122120224
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 22949915
3-[ethyl-[3-(4-fluorophenoxy)propanoyl]amino]-2-methylpropanoic acid
CID 62826123
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76940124

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid (CID 122120264) is 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid is CC(CN(C)CCOc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid?
The InChIKey is LQXJZWTWMFCNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4/c1-10(13(19)20)9-18(2)7-8-21-11-3-5-12(6-4-11)22-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid has a molecular weight of 321.29 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid is sourced from PubChem (CID 122120264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).