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

C21H26F4N4O2 — CID 54592151

IUPAC3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCCCC2)nn1
InChIInChI=1S/C21H26F4N4O2/c1-2-3-7-15(29-11-17(27-28-29)21(26)8-5-4-6-9-21)16(30)12-31-20-18(24)13(22)10-14(23)19(20)25/h10-11,15H,2-9,12,26H2,1H3
InChIKeyCNJCQTRHYGOMQC-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.33
Rot. Bonds9

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

3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 54592151) has the molecular formula C21H26F4N4O2 and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID54592151
Molecular FormulaC21H26F4N4O2
Molecular Weight442.46 g/mol
Exact Mass442.20
IUPAC Name3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCCCC2)nn1
InChIInChI=1S/C21H26F4N4O2/c1-2-3-7-15(29-11-17(27-28-29)21(26)8-5-4-6-9-21)16(30)12-31-20-18(24)13(22)10-14(23)19(20)25/h10-11,15H,2-9,12,26H2,1H3
InChIKeyCNJCQTRHYGOMQC-UHFFFAOYSA-N
XLogP4.33
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.33
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-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 54592151) is 3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCCCC2)nn1.
What is the InChIKey of 3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is CNJCQTRHYGOMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O2/c1-2-3-7-15(29-11-17(27-28-29)21(26)8-5-4-6-9-21)16(30)12-31-20-18(24)13(22)10-14(23)19(20)25/h10-11,15H,2-9,12,26H2,1H3.
What are the key properties of 3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 442.46 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminocyclohexyl)triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 54592151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).