1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid

C14H15BrFNO3 — CID 122119668

IUPAC1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2c(F)cccc2Br)C1
InChIInChI=1S/C14H15BrFNO3/c1-8-5-9(14(19)20)7-17(6-8)13(18)12-10(15)3-2-4-11(12)16/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeyCDTARVWEKAKDHA-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.77
Rot. Bonds2

About 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid

1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119668) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122119668
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2c(F)cccc2Br)C1
InChIInChI=1S/C14H15BrFNO3/c1-8-5-9(14(19)20)7-17(6-8)13(18)12-10(15)3-2-4-11(12)16/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeyCDTARVWEKAKDHA-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
(2,6-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 898638
1-(2,6-dimethoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117578
(2-bromo-6-fluorophenyl)-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124569718
(2-bromo-6-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564706
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone
CID 115737432
(2-bromo-6-fluorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647340
(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 113265714
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone;hydrochloride
CID 119592569
1-(2-bromo-6-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 103733703
methyl (3S)-1-(2-bromo-6-fluorobenzoyl)piperidine-3-carboxylate
CID 103733467

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid (CID 122119668) is 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2c(F)cccc2Br)C1.
What is the InChIKey of 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is CDTARVWEKAKDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3/c1-8-5-9(14(19)20)7-17(6-8)13(18)12-10(15)3-2-4-11(12)16/h2-4,8-9H,5-7H2,1H3,(H,19,20).
What are the key properties of 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid?
1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 344.18 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).