5-fluorooxepane-4-carboxylic acid

C7H11FO3 — CID 84764461

IUPAC5-fluorooxepane-4-carboxylic acid
SMILESO=C(O)C1CCOCCC1F
InChIInChI=1S/C7H11FO3/c8-6-2-4-11-3-1-5(6)7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeyITSLACYLTFDRTI-UHFFFAOYSA-N
MW162.16 g/mol
LogP0.84
Rot. Bonds1

About 5-fluorooxepane-4-carboxylic acid

5-fluorooxepane-4-carboxylic acid (PubChem CID 84764461) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is 5-fluorooxepane-4-carboxylic acid.

Molecular Properties

Compound Name5-fluorooxepane-4-carboxylic acid
PubChem CID84764461
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Name5-fluorooxepane-4-carboxylic acid
SMILESO=C(O)C1CCOCCC1F
InChIInChI=1S/C7H11FO3/c8-6-2-4-11-3-1-5(6)7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeyITSLACYLTFDRTI-UHFFFAOYSA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluorooxepane-4-carboxylic acid?
The IUPAC name of 5-fluorooxepane-4-carboxylic acid (CID 84764461) is 5-fluorooxepane-4-carboxylic acid.
What is the SMILES notation for 5-fluorooxepane-4-carboxylic acid?
The canonical SMILES for 5-fluorooxepane-4-carboxylic acid is O=C(O)C1CCOCCC1F.
What is the InChIKey of 5-fluorooxepane-4-carboxylic acid?
The InChIKey is ITSLACYLTFDRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3/c8-6-2-4-11-3-1-5(6)7(9)10/h5-6H,1-4H2,(H,9,10).
What are the key properties of 5-fluorooxepane-4-carboxylic acid?
5-fluorooxepane-4-carboxylic acid has a molecular weight of 162.16 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorooxepane-4-carboxylic acid is sourced from PubChem (CID 84764461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).