1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid

C12H13BrFNO2 — CID 115053466

IUPAC1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCCN(c2cccc(Br)c2)C1
InChIInChI=1S/C12H13BrFNO2/c13-9-3-1-4-10(7-9)15-6-2-5-12(14,8-15)11(16)17/h1,3-4,7H,2,5-6,8H2,(H,16,17)
InChIKeyMKNBJRZYSCDSKD-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid

1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid (PubChem CID 115053466) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid
PubChem CID115053466
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCCN(c2cccc(Br)c2)C1
InChIInChI=1S/C12H13BrFNO2/c13-9-3-1-4-10(7-9)15-6-2-5-12(14,8-15)11(16)17/h1,3-4,7H,2,5-6,8H2,(H,16,17)
InChIKeyMKNBJRZYSCDSKD-UHFFFAOYSA-N
XLogP2.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid (CID 115053466) is 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid is O=C(O)C1(F)CCCN(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid?
The InChIKey is MKNBJRZYSCDSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-9-3-1-4-10(7-9)15-6-2-5-12(14,8-15)11(16)17/h1,3-4,7H,2,5-6,8H2,(H,16,17).
What are the key properties of 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid?
1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid has a molecular weight of 302.14 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-fluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 115053466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).