4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid

C18H24FNO4 — CID 122034174

IUPAC4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(F)cc2OC2CCOCC2)CC1
InChIInChI=1S/C18H24FNO4/c19-13-3-6-16(17(11-13)24-15-7-9-23-10-8-15)20-14-4-1-12(2-5-14)18(21)22/h3,6,11-12,14-15,20H,1-2,4-5,7-10H2,(H,21,22)
InChIKeyVGGQKZFXAAWAGM-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.44
Rot. Bonds5

About 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid

4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122034174) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid
PubChem CID122034174
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(F)cc2OC2CCOCC2)CC1
InChIInChI=1S/C18H24FNO4/c19-13-3-6-16(17(11-13)24-15-7-9-23-10-8-15)20-14-4-1-12(2-5-14)18(21)22/h3,6,11-12,14-15,20H,1-2,4-5,7-10H2,(H,21,22)
InChIKeyVGGQKZFXAAWAGM-UHFFFAOYSA-N
XLogP3.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid (CID 122034174) is 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ccc(F)cc2OC2CCOCC2)CC1.
What is the InChIKey of 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is VGGQKZFXAAWAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c19-13-3-6-16(17(11-13)24-15-7-9-23-10-8-15)20-14-4-1-12(2-5-14)18(21)22/h3,6,11-12,14-15,20H,1-2,4-5,7-10H2,(H,21,22).
What are the key properties of 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid?
4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 337.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(oxan-4-yloxy)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122034174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).