1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid

C19H18Cl2FNO2 — CID 3479360

IUPAC1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2FNO2/c20-13-7-8-15(16(21)11-13)18(12-4-3-5-14(22)10-12)23-9-2-1-6-17(23)19(24)25/h3-5,7-8,10-11,17-18H,1-2,6,9H2,(H,24,25)
InChIKeyBEFCZFVKFNPJOA-UHFFFAOYSA-N
MW382.26 g/mol
LogP5.16
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid

1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3479360) has the molecular formula C19H18Cl2FNO2 and a molecular weight of 382.26 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3479360
Molecular FormulaC19H18Cl2FNO2
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2FNO2/c20-13-7-8-15(16(21)11-13)18(12-4-3-5-14(22)10-12)23-9-2-1-6-17(23)19(24)25/h3-5,7-8,10-11,17-18H,1-2,6,9H2,(H,24,25)
InChIKeyBEFCZFVKFNPJOA-UHFFFAOYSA-N
XLogP5.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.26
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid (CID 3479360) is 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccc(F)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is BEFCZFVKFNPJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FNO2/c20-13-7-8-15(16(21)11-13)18(12-4-3-5-14(22)10-12)23-9-2-1-6-17(23)19(24)25/h3-5,7-8,10-11,17-18H,1-2,6,9H2,(H,24,25).
What are the key properties of 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 382.26 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3479360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).