2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid

C13H16F3NO3 — CID 116694249

IUPAC2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESCNC(CCOCC(F)(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16F3NO3/c1-17-12(11(18)19,10-5-3-2-4-6-10)7-8-20-9-13(14,15)16/h2-6,17H,7-9H2,1H3,(H,18,19)
InChIKeySKIIDFJOUCVCOG-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.15
Rot. Bonds7

About 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid

2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid (PubChem CID 116694249) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
PubChem CID116694249
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESCNC(CCOCC(F)(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H16F3NO3/c1-17-12(11(18)19,10-5-3-2-4-6-10)7-8-20-9-13(14,15)16/h2-6,17H,7-9H2,1H3,(H,18,19)
InChIKeySKIIDFJOUCVCOG-UHFFFAOYSA-N
XLogP2.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694252
3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid
CID 66224522
2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid
CID 116694125
2-(methylamino)-2-phenyl-3-(3,3,3-trifluoropropoxy)propanamide
CID 82957265
4-(2-ethoxyethoxy)-2-(methylamino)-2-phenylbutanamide
CID 116694151
methyl 2-(methylamino)-4-pentoxy-2-phenylbutanoate
CID 116694335
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
CID 82958729
methyl 2-(methylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutanoate
CID 116694411
4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid
CID 116694434
4-[2,2-difluoroethyl(methyl)amino]-2-(methylamino)-2-phenylbutanoic acid
CID 116693923
2-phenyl-2-(propylamino)-4-(2,2,2-trifluoroethoxy)butan-1-ol
CID 116696045

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid?
The IUPAC name of 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid (CID 116694249) is 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid.
What is the SMILES notation for 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid?
The canonical SMILES for 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid is CNC(CCOCC(F)(F)F)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid?
The InChIKey is SKIIDFJOUCVCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-17-12(11(18)19,10-5-3-2-4-6-10)7-8-20-9-13(14,15)16/h2-6,17H,7-9H2,1H3,(H,18,19).
What are the key properties of 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid?
2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid is sourced from PubChem (CID 116694249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).