2-fluoro-2-(oxepan-4-yl)acetic acid

C8H13FO3 — CID 81358280

IUPAC2-fluoro-2-(oxepan-4-yl)acetic acid
SMILESO=C(O)C(F)C1CCCOCC1
InChIInChI=1S/C8H13FO3/c9-7(8(10)11)6-2-1-4-12-5-3-6/h6-7H,1-5H2,(H,10,11)
InChIKeyJILXXCXYDPJYIH-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.23
Rot. Bonds2

About 2-fluoro-2-(oxepan-4-yl)acetic acid

2-fluoro-2-(oxepan-4-yl)acetic acid (PubChem CID 81358280) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is 2-fluoro-2-(oxepan-4-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(oxepan-4-yl)acetic acid
PubChem CID81358280
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Name2-fluoro-2-(oxepan-4-yl)acetic acid
SMILESO=C(O)C(F)C1CCCOCC1
InChIInChI=1S/C8H13FO3/c9-7(8(10)11)6-2-1-4-12-5-3-6/h6-7H,1-5H2,(H,10,11)
InChIKeyJILXXCXYDPJYIH-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Oxepane-4-carboxylic acid
CID 65081580
3-(Oxolan-3-yl)propanoic acid
CID 284090
2-Fluoro-3-(oxan-4-yl)propanoic acid
CID 81357653
2-Fluoro-3-(oxolan-3-yl)propanoic acid
CID 81358381
7-Oxooxepane-4-carboxylic acid
CID 45084906
4-(Hydroxyethyl)-epsilon-caprolactone
CID 59702700
2-(3-Fluorooxan-4-yl)butanoic acid
CID 89913503
4-Ethoxycarbonyl-3,3-difluorohexanoic acid
CID 126640353
3-(2-Ethoxy-2-oxoethyl)-6,6,6-trifluorohexanoic acid
CID 174633810
3-(2-Ethoxy-2-oxoethyl)-5,6,6-trifluorohexanoic acid
CID 174633812
2-Ethyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 61491508
4,4,4-Trifluoro-3-(oxolan-3-yl)butanoic acid
CID 63154797

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(oxepan-4-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(oxepan-4-yl)acetic acid (CID 81358280) is 2-fluoro-2-(oxepan-4-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(oxepan-4-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(oxepan-4-yl)acetic acid is O=C(O)C(F)C1CCCOCC1.
What is the InChIKey of 2-fluoro-2-(oxepan-4-yl)acetic acid?
The InChIKey is JILXXCXYDPJYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c9-7(8(10)11)6-2-1-4-12-5-3-6/h6-7H,1-5H2,(H,10,11).
What are the key properties of 2-fluoro-2-(oxepan-4-yl)acetic acid?
2-fluoro-2-(oxepan-4-yl)acetic acid has a molecular weight of 176.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(oxepan-4-yl)acetic acid is sourced from PubChem (CID 81358280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).