3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid

C13H16F3NO4 — CID 138995261

IUPAC3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)ccc1OCC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c1-20-11-6-9(7-17-5-4-12(18)19)2-3-10(11)21-8-13(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyUARKDCAYSXLAMC-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.20
Rot. Bonds8

About 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid

3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid (PubChem CID 138995261) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
PubChem CID138995261
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)ccc1OCC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c1-20-11-6-9(7-17-5-4-12(18)19)2-3-10(11)21-8-13(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyUARKDCAYSXLAMC-UHFFFAOYSA-N
XLogP2.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 102536557
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120913188
N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
CID 65289864
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557
(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide
CID 119283499
(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
CID 97234320
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729
N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 119111095
[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 16776854
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid (CID 138995261) is 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid is COc1cc(CNCCC(=O)O)ccc1OCC(F)(F)F.
What is the InChIKey of 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
The InChIKey is UARKDCAYSXLAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-20-11-6-9(7-17-5-4-12(18)19)2-3-10(11)21-8-13(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid has a molecular weight of 307.27 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 138995261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).