2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid

C13H14F3N5O2 — CID 119912563

IUPAC2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N5O2/c1-8(12(22)23)20(2)7-11-17-18-19-21(11)10-5-3-9(4-6-10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,22,23)
InChIKeyDPPDFVTZOVXCLP-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.59
Rot. Bonds5

About 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid

2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid (PubChem CID 119912563) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid
PubChem CID119912563
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N5O2/c1-8(12(22)23)20(2)7-11-17-18-19-21(11)10-5-3-9(4-6-10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,22,23)
InChIKeyDPPDFVTZOVXCLP-UHFFFAOYSA-N
XLogP1.59
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid (CID 119912563) is 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid is CC(C(=O)O)N(C)Cc1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid?
The InChIKey is DPPDFVTZOVXCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-8(12(22)23)20(2)7-11-17-18-19-21(11)10-5-3-9(4-6-10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,22,23).
What are the key properties of 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid?
2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid has a molecular weight of 329.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 119912563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).