3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid

C15H16F6N2O2 — CID 155142050

IUPAC3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid
SMILESCN(CC1CN(C(=O)O)C1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C15H16F6N2O2/c1-22(6-9-7-23(8-9)13(24)25)12(15(19,20)21)10-2-4-11(5-3-10)14(16,17)18/h2-5,9,12H,6-8H2,1H3,(H,24,25)
InChIKeyVPPZNAUWUYDGPF-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.85
Rot. Bonds4

About 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid

3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid (PubChem CID 155142050) has the molecular formula C15H16F6N2O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid
PubChem CID155142050
Molecular FormulaC15H16F6N2O2
Molecular Weight370.29 g/mol
Exact Mass370.11
IUPAC Name3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid
SMILESCN(CC1CN(C(=O)O)C1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C15H16F6N2O2/c1-22(6-9-7-23(8-9)13(24)25)12(15(19,20)21)10-2-4-11(5-3-10)14(16,17)18/h2-5,9,12H,6-8H2,1H3,(H,24,25)
InChIKeyVPPZNAUWUYDGPF-UHFFFAOYSA-N
XLogP3.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid with MolForge

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Related Compounds

4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155947237
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid
CID 170551189
1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid
CID 122046781
N-(cyclobutylmethyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 62861994
5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 175596219
3-(hydroxymethyl)-N-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide
CID 122150335
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
N-cyclopropyl-N-methyl-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]acetamide
CID 99820860
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid (CID 155142050) is 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid is CN(CC1CN(C(=O)O)C1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid?
The InChIKey is VPPZNAUWUYDGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N2O2/c1-22(6-9-7-23(8-9)13(24)25)12(15(19,20)21)10-2-4-11(5-3-10)14(16,17)18/h2-5,9,12H,6-8H2,1H3,(H,24,25).
What are the key properties of 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid?
3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid has a molecular weight of 370.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 155142050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).