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

C22H30F4N4O2 — CID 54592154

IUPAC3-[4-(4-aminoheptan-4-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(N)(CCC)CCC)nn1
InChIInChI=1S/C22H30F4N4O2/c1-4-7-8-16(30-12-18(28-29-30)22(27,9-5-2)10-6-3)17(31)13-32-21-19(25)14(23)11-15(24)20(21)26/h11-12,16H,4-10,13,27H2,1-3H3
InChIKeyIELFIEIKQDANAP-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.97
Rot. Bonds13

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

3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592154) has the molecular formula C22H30F4N4O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592154
Molecular FormulaC22H30F4N4O2
Molecular Weight458.50 g/mol
Exact Mass458.23
IUPAC Name3-[4-(4-aminoheptan-4-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(N)(CCC)CCC)nn1
InChIInChI=1S/C22H30F4N4O2/c1-4-7-8-16(30-12-18(28-29-30)22(27,9-5-2)10-6-3)17(31)13-32-21-19(25)14(23)11-15(24)20(21)26/h11-12,16H,4-10,13,27H2,1-3H3
InChIKeyIELFIEIKQDANAP-UHFFFAOYSA-N
XLogP4.97
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.97
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-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592154) is 3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-(4-aminoheptan-4-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(N)(CCC)CCC)nn1.
What is the InChIKey of 3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is IELFIEIKQDANAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4N4O2/c1-4-7-8-16(30-12-18(28-29-30)22(27,9-5-2)10-6-3)17(31)13-32-21-19(25)14(23)11-15(24)20(21)26/h11-12,16H,4-10,13,27H2,1-3H3.
What are the key properties of 3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 458.50 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminoheptan-4-yl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).