1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid

C19H19BrFNO2 — CID 3308442

IUPAC1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2cccc(F)c2)C1
InChIInChI=1S/C19H19BrFNO2/c20-16-8-6-13(7-9-16)18(14-3-1-5-17(21)11-14)22-10-2-4-15(12-22)19(23)24/h1,3,5-9,11,15,18H,2,4,10,12H2,(H,23,24)
InChIKeyHOGRTKILVFHPJH-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.47
Rot. Bonds4

About 1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid

1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3308442) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3308442
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Name1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2cccc(F)c2)C1
InChIInChI=1S/C19H19BrFNO2/c20-16-8-6-13(7-9-16)18(14-3-1-5-17(21)11-14)22-10-2-4-15(12-22)19(23)24/h1,3,5-9,11,15,18H,2,4,10,12H2,(H,23,24)
InChIKeyHOGRTKILVFHPJH-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-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 3308442) is 1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Br)cc2)c2cccc(F)c2)C1.
What is the InChIKey of 1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HOGRTKILVFHPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c20-16-8-6-13(7-9-16)18(14-3-1-5-17(21)11-14)22-10-2-4-15(12-22)19(23)24/h1,3,5-9,11,15,18H,2,4,10,12H2,(H,23,24).
What are the key properties of 1-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(4-bromophenyl)-(3-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-[(4-bromophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3308442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).