2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone

C12H17F4N5O2 — CID 90652940

IUPAC2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(COCC(F)(F)C(F)F)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C12H17F4N5O2/c13-11(14)12(15,16)7-23-6-10(22)21-3-1-20(2-4-21)5-9-17-8-18-19-9/h8,11H,1-7H2,(H,17,18,19)
InChIKeyILIYIVZADUMOSI-UHFFFAOYSA-N
MW339.29 g/mol
LogP0.37
Rot. Bonds7

About 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone

2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 90652940) has the molecular formula C12H17F4N5O2 and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone
PubChem CID90652940
Molecular FormulaC12H17F4N5O2
Molecular Weight339.29 g/mol
Exact Mass339.13
IUPAC Name2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(COCC(F)(F)C(F)F)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C12H17F4N5O2/c13-11(14)12(15,16)7-23-6-10(22)21-3-1-20(2-4-21)5-9-17-8-18-19-9/h8,11H,1-7H2,(H,17,18,19)
InChIKeyILIYIVZADUMOSI-UHFFFAOYSA-N
XLogP0.37
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 77085773
1-(4-pyridin-4-ylpiperidin-1-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 91776309
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 118765848
3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 90647700
1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 118788787
(1-methylindazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 90653710
3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 90651512
quinolin-4-yl-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 146093141
1-[(2R)-2-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 125179887
1H-indol-6-yl-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 86284048
[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 119060567
(2S)-2-(5-methyltetrazol-1-yl)-2-phenyl-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone
CID 126448662

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone (CID 90652940) is 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone is O=C(COCC(F)(F)C(F)F)N1CCN(Cc2ncn[nH]2)CC1.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is ILIYIVZADUMOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N5O2/c13-11(14)12(15,16)7-23-6-10(22)21-3-1-20(2-4-21)5-9-17-8-18-19-9/h8,11H,1-7H2,(H,17,18,19).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone?
2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 339.29 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxy)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90652940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).