5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid

C16H20FNO3 — CID 118110452

IUPAC5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2CCNCC2)cc1F
InChIInChI=1S/C16H20FNO3/c17-14-8-15(21-9-10-3-5-18-6-4-10)12(11-1-2-11)7-13(14)16(19)20/h7-8,10-11,18H,1-6,9H2,(H,19,20)
InChIKeyCRHCCRQZIMUJRU-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.78
Rot. Bonds5

About 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid

5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid (PubChem CID 118110452) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid
PubChem CID118110452
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OCC2CCNCC2)cc1F
InChIInChI=1S/C16H20FNO3/c17-14-8-15(21-9-10-3-5-18-6-4-10)12(11-1-2-11)7-13(14)16(19)20/h7-8,10-11,18H,1-6,9H2,(H,19,20)
InChIKeyCRHCCRQZIMUJRU-UHFFFAOYSA-N
XLogP2.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid (CID 118110452) is 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid is O=C(O)c1cc(C2CC2)c(OCC2CCNCC2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid?
The InChIKey is CRHCCRQZIMUJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-14-8-15(21-9-10-3-5-18-6-4-10)12(11-1-2-11)7-13(14)16(19)20/h7-8,10-11,18H,1-6,9H2,(H,19,20).
What are the key properties of 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid?
5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-(piperidin-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 118110452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).