7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide

C19H25F5N2O3 — CID 145061365

IUPAC7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide
SMILESNC(=O)C1CCCC1.NCC(F)CCCC(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H14F5NO2.C6H11NO/c14-7(5-19)2-1-3-8(20)6-21-13-11(17)9(15)4-10(16)12(13)18;7-6(8)5-3-1-2-4-5/h4,7H,1-3,5-6,19H2;5H,1-4H2,(H2,7,8)
InChIKeyWFCNXDQBXGJQKA-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.32
Rot. Bonds9

About 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide

7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide (PubChem CID 145061365) has the molecular formula C19H25F5N2O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide.

Molecular Properties

Compound Name7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide
PubChem CID145061365
Molecular FormulaC19H25F5N2O3
Molecular Weight424.41 g/mol
Exact Mass424.18
IUPAC Name7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide
SMILESNC(=O)C1CCCC1.NCC(F)CCCC(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H14F5NO2.C6H11NO/c14-7(5-19)2-1-3-8(20)6-21-13-11(17)9(15)4-10(16)12(13)18;7-6(8)5-3-1-2-4-5/h4,7H,1-3,5-6,19H2;5H,1-4H2,(H2,7,8)
InChIKeyWFCNXDQBXGJQKA-UHFFFAOYSA-N
XLogP3.32
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide?
The IUPAC name of 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide (CID 145061365) is 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide.
What is the SMILES notation for 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide?
The canonical SMILES for 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide is NC(=O)C1CCCC1.NCC(F)CCCC(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide?
The InChIKey is WFCNXDQBXGJQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO2.C6H11NO/c14-7(5-19)2-1-3-8(20)6-21-13-11(17)9(15)4-10(16)12(13)18;7-6(8)5-3-1-2-4-5/h4,7H,1-3,5-6,19H2;5H,1-4H2,(H2,7,8).
What are the key properties of 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide?
7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide has a molecular weight of 424.41 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-fluoro-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;cyclopentanecarboxamide is sourced from PubChem (CID 145061365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).