3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

C17H20F4N4O2 — CID 54592145

IUPAC3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(C)N)nn1
InChIInChI=1S/C17H20F4N4O2/c1-3-4-5-13(25-7-12(9(2)22)23-24-25)14(26)8-27-17-15(20)10(18)6-11(19)16(17)21/h6-7,9,13H,3-5,8,22H2,1-2H3
InChIKeyWGSIQZBFMOSLES-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.23
Rot. Bonds9

About 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592145) has the molecular formula C17H20F4N4O2 and a molecular weight of 388.37 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592145
Molecular FormulaC17H20F4N4O2
Molecular Weight388.37 g/mol
Exact Mass388.15
IUPAC Name3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(C)N)nn1
InChIInChI=1S/C17H20F4N4O2/c1-3-4-5-13(25-7-12(9(2)22)23-24-25)14(26)8-27-17-15(20)10(18)6-11(19)16(17)21/h6-7,9,13H,3-5,8,22H2,1-2H3
InChIKeyWGSIQZBFMOSLES-UHFFFAOYSA-N
XLogP3.23
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592145) is 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(C)N)nn1.
What is the InChIKey of 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is WGSIQZBFMOSLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N4O2/c1-3-4-5-13(25-7-12(9(2)22)23-24-25)14(26)8-27-17-15(20)10(18)6-11(19)16(17)21/h6-7,9,13H,3-5,8,22H2,1-2H3.
What are the key properties of 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 388.37 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).