2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid

C14H15BrFNO3 — CID 114558491

IUPAC2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C14H15BrFNO3/c15-10-5-3-6-11(16)13(10)14(20)17-7-2-1-4-9(17)8-12(18)19/h3,5-6,9H,1-2,4,7-8H2,(H,18,19)
InChIKeyAXDCCOCINMWEMT-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.06
Rot. Bonds3

About 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid

2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid (PubChem CID 114558491) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid
PubChem CID114558491
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)c1c(F)cccc1Br
InChIInChI=1S/C14H15BrFNO3/c15-10-5-3-6-11(16)13(10)14(20)17-7-2-1-4-9(17)8-12(18)19/h3,5-6,9H,1-2,4,7-8H2,(H,18,19)
InChIKeyAXDCCOCINMWEMT-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 114561150
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
2-[1-(2-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899664
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
CID 115678205
(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 104939537
2-[1-(2-bromo-6-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 115909676
1-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 107014982
(2-bromo-6-fluorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 114559410
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
methyl 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-2-yl]acetate
CID 61009407
2-[1-(2,6-dimethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371256

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid (CID 114558491) is 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1C(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid?
The InChIKey is AXDCCOCINMWEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3/c15-10-5-3-6-11(16)13(10)14(20)17-7-2-1-4-9(17)8-12(18)19/h3,5-6,9H,1-2,4,7-8H2,(H,18,19).
What are the key properties of 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid?
2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid has a molecular weight of 344.18 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 114558491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).