[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine

C8H12F4N4O — CID 55077603

IUPAC[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCOCC(F)(F)C(F)F)nn1
InChIInChI=1S/C8H12F4N4O/c9-7(10)8(11,12)5-17-2-1-16-4-6(3-13)14-15-16/h4,7H,1-3,5,13H2
InChIKeyBVTSEAFCQXCPAC-UHFFFAOYSA-N
MW256.20 g/mol
LogP0.65
Rot. Bonds7

About [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine

[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine (PubChem CID 55077603) has the molecular formula C8H12F4N4O and a molecular weight of 256.20 g/mol. Its IUPAC name is [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
PubChem CID55077603
Molecular FormulaC8H12F4N4O
Molecular Weight256.20 g/mol
Exact Mass256.09
IUPAC Name[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCOCC(F)(F)C(F)F)nn1
InChIInChI=1S/C8H12F4N4O/c9-7(10)8(11,12)5-17-2-1-16-4-6(3-13)14-15-16/h4,7H,1-3,5,13H2
InChIKeyBVTSEAFCQXCPAC-UHFFFAOYSA-N
XLogP0.65
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 126666292
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CID 171924374
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CID 55073206
CID 55073206
CID 55073252
CID 55073252
CID 55077557
CID 55077557
CID 62055315
CID 62055315
CID 62055658
CID 62055658
CID 62056070
CID 62056070
CID 62056269
CID 62056269
CID 62401784
CID 62401784

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine (CID 55077603) is [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine is NCc1cn(CCOCC(F)(F)C(F)F)nn1.
What is the InChIKey of [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine?
The InChIKey is BVTSEAFCQXCPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4N4O/c9-7(10)8(11,12)5-17-2-1-16-4-6(3-13)14-15-16/h4,7H,1-3,5,13H2.
What are the key properties of [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine?
[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine has a molecular weight of 256.20 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 55077603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).