2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid

C13H13ClFNO4 — CID 66732425

IUPAC2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H13ClFNO4/c14-8-1-2-9(10(15)6-8)11-5-7(12(17)18)3-4-16(11)13(19)20/h1-2,6-7,11H,3-5H2,(H,17,18)(H,19,20)
InChIKeyUNJVYHWZRQHQMP-UHFFFAOYSA-N
MW301.70 g/mol
LogP2.99
Rot. Bonds2

About 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid

2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid (PubChem CID 66732425) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid
PubChem CID66732425
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H13ClFNO4/c14-8-1-2-9(10(15)6-8)11-5-7(12(17)18)3-4-16(11)13(19)20/h1-2,6-7,11H,3-5H2,(H,17,18)(H,19,20)
InChIKeyUNJVYHWZRQHQMP-UHFFFAOYSA-N
XLogP2.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 56591370
CID 56591370
CID 56591348
CID 56591348
CID 3240976
CID 3240976
CID 56591326
CID 56591326
CID 56591349
CID 56591349
CID 56591350
CID 56591350
CID 56591369
CID 56591369
CID 58573490
CID 58573490
CID 58573494
CID 58573494
CID 58573702
CID 58573702
CID 58573825
CID 58573825
CID 117656707
CID 117656707

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid (CID 66732425) is 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid is O=C(O)C1CCN(C(=O)O)C(c2ccc(Cl)cc2F)C1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is UNJVYHWZRQHQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO4/c14-8-1-2-9(10(15)6-8)11-5-7(12(17)18)3-4-16(11)13(19)20/h1-2,6-7,11H,3-5H2,(H,17,18)(H,19,20).
What are the key properties of 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid?
2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 66732425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).