2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid

C8H10FNO4 — CID 81296366

IUPAC2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)N1C(=O)CCCCC1=O
InChIInChI=1S/C8H10FNO4/c9-7(8(13)14)10-5(11)3-1-2-4-6(10)12/h7H,1-4H2,(H,13,14)
InChIKeyRWMWFCLUORLARA-UHFFFAOYSA-N
MW203.17 g/mol
LogP0.30
Rot. Bonds2

About 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid

2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid (PubChem CID 81296366) has the molecular formula C8H10FNO4 and a molecular weight of 203.17 g/mol. Its IUPAC name is 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid
PubChem CID81296366
Molecular FormulaC8H10FNO4
Molecular Weight203.17 g/mol
Exact Mass203.06
IUPAC Name2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid
SMILESO=C(O)C(F)N1C(=O)CCCCC1=O
InChIInChI=1S/C8H10FNO4/c9-7(8(13)14)10-5(11)3-1-2-4-6(10)12/h7H,1-4H2,(H,13,14)
InChIKeyRWMWFCLUORLARA-UHFFFAOYSA-N
XLogP0.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid (CID 81296366) is 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid is O=C(O)C(F)N1C(=O)CCCCC1=O.
What is the InChIKey of 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid?
The InChIKey is RWMWFCLUORLARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO4/c9-7(8(13)14)10-5(11)3-1-2-4-6(10)12/h7H,1-4H2,(H,13,14).
What are the key properties of 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid?
2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid has a molecular weight of 203.17 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81296366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).