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

C19H19BrFNO2 — CID 3446370

IUPAC1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Br)c2)c2ccccc2F)C1
InChIInChI=1S/C19H19BrFNO2/c20-15-7-3-5-13(11-15)18(16-8-1-2-9-17(16)21)22-10-4-6-14(12-22)19(23)24/h1-3,5,7-9,11,14,18H,4,6,10,12H2,(H,23,24)
InChIKeyHYANOHHJJSESSE-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.47
Rot. Bonds4

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

1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3446370) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3446370
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Name1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Br)c2)c2ccccc2F)C1
InChIInChI=1S/C19H19BrFNO2/c20-15-7-3-5-13(11-15)18(16-8-1-2-9-17(16)21)22-10-4-6-14(12-22)19(23)24/h1-3,5,7-9,11,14,18H,4,6,10,12H2,(H,23,24)
InChIKeyHYANOHHJJSESSE-UHFFFAOYSA-N
XLogP4.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 3446370) is 1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2cccc(Br)c2)c2ccccc2F)C1.
What is the InChIKey of 1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HYANOHHJJSESSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c20-15-7-3-5-13(11-15)18(16-8-1-2-9-17(16)21)22-10-4-6-14(12-22)19(23)24/h1-3,5,7-9,11,14,18H,4,6,10,12H2,(H,23,24).
What are the key properties of 1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 392.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3446370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).