N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine

C8H14F3N5O — CID 103085364

IUPACN-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine
SMILESCOCCNC(C)c1nnnn1CC(F)(F)F
InChIInChI=1S/C8H14F3N5O/c1-6(12-3-4-17-2)7-13-14-15-16(7)5-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyXKTPXOXVLYZVHM-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.53
Rot. Bonds6

About N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine

N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine (PubChem CID 103085364) has the molecular formula C8H14F3N5O and a molecular weight of 253.23 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine
PubChem CID103085364
Molecular FormulaC8H14F3N5O
Molecular Weight253.23 g/mol
Exact Mass253.12
IUPAC NameN-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine
SMILESCOCCNC(C)c1nnnn1CC(F)(F)F
InChIInChI=1S/C8H14F3N5O/c1-6(12-3-4-17-2)7-13-14-15-16(7)5-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyXKTPXOXVLYZVHM-UHFFFAOYSA-N
XLogP0.53
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.53
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 N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine?
The IUPAC name of N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine (CID 103085364) is N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine.
What is the SMILES notation for N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine?
The canonical SMILES for N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine is COCCNC(C)c1nnnn1CC(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine?
The InChIKey is XKTPXOXVLYZVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N5O/c1-6(12-3-4-17-2)7-13-14-15-16(7)5-8(9,10)11/h6,12H,3-5H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine?
N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine has a molecular weight of 253.23 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]ethanamine is sourced from PubChem (CID 103085364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).