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

C18H22F4N4O2 — CID 54592146

IUPAC3-[4-(2-aminopropan-2-yl)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)(C)N)nn1
InChIInChI=1S/C18H22F4N4O2/c1-4-5-6-12(26-8-14(24-25-26)18(2,3)23)13(27)9-28-17-15(21)10(19)7-11(20)16(17)22/h7-8,12H,4-6,9,23H2,1-3H3
InChIKeyRTRIWTXYLIRWJL-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.41
Rot. Bonds9

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

3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592146) has the molecular formula C18H22F4N4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592146
Molecular FormulaC18H22F4N4O2
Molecular Weight402.39 g/mol
Exact Mass402.17
IUPAC Name3-[4-(2-aminopropan-2-yl)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)(C)N)nn1
InChIInChI=1S/C18H22F4N4O2/c1-4-5-6-12(26-8-14(24-25-26)18(2,3)23)13(27)9-28-17-15(21)10(19)7-11(20)16(17)22/h7-8,12H,4-6,9,23H2,1-3H3
InChIKeyRTRIWTXYLIRWJL-UHFFFAOYSA-N
XLogP3.41
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.41
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-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592146) is 3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-(2-aminopropan-2-yl)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)(C)N)nn1.
What is the InChIKey of 3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is RTRIWTXYLIRWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N4O2/c1-4-5-6-12(26-8-14(24-25-26)18(2,3)23)13(27)9-28-17-15(21)10(19)7-11(20)16(17)22/h7-8,12H,4-6,9,23H2,1-3H3.
What are the key properties of 3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 402.39 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).