4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid

C18H16Cl2FNO3 — CID 146380744

IUPAC4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ccc(Cl)c(-c3ccc(Cl)cc3)c2F)CC1
InChIInChI=1S/C18H16Cl2FNO3/c19-12-3-1-11(2-4-12)16-14(20)5-6-15(17(16)21)25-13-7-9-22(10-8-13)18(23)24/h1-6,13H,7-10H2,(H,23,24)
InChIKeyXJIGDWYJVZDSAJ-UHFFFAOYSA-N
MW384.23 g/mol
LogP5.32
Rot. Bonds3

About 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid

4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid (PubChem CID 146380744) has the molecular formula C18H16Cl2FNO3 and a molecular weight of 384.23 g/mol. Its IUPAC name is 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid
PubChem CID146380744
Molecular FormulaC18H16Cl2FNO3
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Name4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ccc(Cl)c(-c3ccc(Cl)cc3)c2F)CC1
InChIInChI=1S/C18H16Cl2FNO3/c19-12-3-1-11(2-4-12)16-14(20)5-6-15(17(16)21)25-13-7-9-22(10-8-13)18(23)24/h1-6,13H,7-10H2,(H,23,24)
InChIKeyXJIGDWYJVZDSAJ-UHFFFAOYSA-N
XLogP5.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.23
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid (CID 146380744) is 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2ccc(Cl)c(-c3ccc(Cl)cc3)c2F)CC1.
What is the InChIKey of 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid?
The InChIKey is XJIGDWYJVZDSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FNO3/c19-12-3-1-11(2-4-12)16-14(20)5-6-15(17(16)21)25-13-7-9-22(10-8-13)18(23)24/h1-6,13H,7-10H2,(H,23,24).
What are the key properties of 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid?
4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid has a molecular weight of 384.23 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(4-chlorophenyl)-2-fluorophenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 146380744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).