2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine

C8H14F3N5O — CID 63227841

IUPAC2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine
SMILESCOCCNCc1nnnn1CCC(F)(F)F
InChIInChI=1S/C8H14F3N5O/c1-17-5-3-12-6-7-13-14-15-16(7)4-2-8(9,10)11/h12H,2-6H2,1H3
InChIKeyJPMYNEKLZIELAE-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.36
Rot. Bonds7

About 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine

2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine (PubChem CID 63227841) has the molecular formula C8H14F3N5O and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine
PubChem CID63227841
Molecular FormulaC8H14F3N5O
Molecular Weight253.23 g/mol
Exact Mass253.12
IUPAC Name2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine
SMILESCOCCNCc1nnnn1CCC(F)(F)F
InChIInChI=1S/C8H14F3N5O/c1-17-5-3-12-6-7-13-14-15-16(7)4-2-8(9,10)11/h12H,2-6H2,1H3
InChIKeyJPMYNEKLZIELAE-UHFFFAOYSA-N
XLogP0.36
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine (CID 63227841) is 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine is COCCNCc1nnnn1CCC(F)(F)F.
What is the InChIKey of 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine?
The InChIKey is JPMYNEKLZIELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N5O/c1-17-5-3-12-6-7-13-14-15-16(7)4-2-8(9,10)11/h12H,2-6H2,1H3.
What are the key properties of 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine?
2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine has a molecular weight of 253.23 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 63227841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).