1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid

C19H19ClFNO2 — CID 4032766

IUPAC1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(Cl)c1)c1ccccc1F
InChIInChI=1S/C19H19ClFNO2/c20-14-7-5-6-13(12-14)18(15-8-1-2-9-16(15)21)22-11-4-3-10-17(22)19(23)24/h1-2,5-9,12,17-18H,3-4,10-11H2,(H,23,24)
InChIKeyQETOKBOKLDCSNT-UHFFFAOYSA-N
MW347.82 g/mol
LogP4.51
Rot. Bonds4

About 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid

1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4032766) has the molecular formula C19H19ClFNO2 and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4032766
Molecular FormulaC19H19ClFNO2
Molecular Weight347.82 g/mol
Exact Mass347.11
IUPAC Name1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(Cl)c1)c1ccccc1F
InChIInChI=1S/C19H19ClFNO2/c20-14-7-5-6-13(12-14)18(15-8-1-2-9-16(15)21)22-11-4-3-10-17(22)19(23)24/h1-2,5-9,12,17-18H,3-4,10-11H2,(H,23,24)
InChIKeyQETOKBOKLDCSNT-UHFFFAOYSA-N
XLogP4.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid (CID 4032766) is 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccc(Cl)c1)c1ccccc1F.
What is the InChIKey of 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is QETOKBOKLDCSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO2/c20-14-7-5-6-13(12-14)18(15-8-1-2-9-16(15)21)22-11-4-3-10-17(22)19(23)24/h1-2,5-9,12,17-18H,3-4,10-11H2,(H,23,24).
What are the key properties of 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 347.82 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4032766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).