2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid

C24H22F3NO2 — CID 21019864

IUPAC2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid
SMILESCN(CCC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C24H22F3NO2/c1-28(16-23(29)30)15-14-24(17-2-8-20(25)9-3-17,18-4-10-21(26)11-5-18)19-6-12-22(27)13-7-19/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyIBGSCZUAKBXBNT-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.84
Rot. Bonds8

About 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid

2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid (PubChem CID 21019864) has the molecular formula C24H22F3NO2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid
PubChem CID21019864
Molecular FormulaC24H22F3NO2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid
SMILESCN(CCC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C24H22F3NO2/c1-28(16-23(29)30)15-14-24(17-2-8-20(25)9-3-17,18-4-10-21(26)11-5-18)19-6-12-22(27)13-7-19/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyIBGSCZUAKBXBNT-UHFFFAOYSA-N
XLogP4.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Lithium 2-[methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]amino]acetate
CID 44303910
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
2-[[(E)-5-(4-fluorophenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 9797289
2-[(6-Fluoro-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]acetic acid
CID 9797701
2-[[(E)-5-(2-fluorophenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 9840181
2-[[(E)-5-(2,4-difluorophenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 9862809
2-[[1-(4-Fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid
CID 9865821
2-[[(Z)-5-(4-tert-butylphenyl)-3-(2-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 10134328
2-[3-[5-Fluoro-1-(4-fluorophenyl)-2,3-dihydroinden-1-yl]propyl-methylamino]acetic acid
CID 11588520
2-[[7-Fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid
CID 18477109
2-[4-[Bis(4-fluorophenyl)methyl]piperidin-1-yl]acetic acid
CID 19992291
2-[3,3-Bis(3-fluorophenyl)propyl-methylamino]acetic acid
CID 21019838

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid (CID 21019864) is 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid is CN(CCC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid?
The InChIKey is IBGSCZUAKBXBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO2/c1-28(16-23(29)30)15-14-24(17-2-8-20(25)9-3-17,18-4-10-21(26)11-5-18)19-6-12-22(27)13-7-19/h2-13H,14-16H2,1H3,(H,29,30).
What are the key properties of 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid?
2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid has a molecular weight of 413.44 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3,3,3-tris(4-fluorophenyl)propyl]amino]acetic acid is sourced from PubChem (CID 21019864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).