3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid

C14H14F3NO3 — CID 79757244

IUPAC3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H14F3NO3/c1-14(13(20)21)5-2-6-18(7-14)12(19)8-3-4-9(15)11(17)10(8)16/h3-4H,2,5-7H2,1H3,(H,20,21)
InChIKeyVFRHLMWMVYLFLR-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.43
Rot. Bonds2

About 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid

3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid (PubChem CID 79757244) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
PubChem CID79757244
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H14F3NO3/c1-14(13(20)21)5-2-6-18(7-14)12(19)8-3-4-9(15)11(17)10(8)16/h3-4H,2,5-7H2,1H3,(H,20,21)
InChIKeyVFRHLMWMVYLFLR-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(3,4,5-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 63187130
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 79749422
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
3-methyl-1-(4-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 79803046
1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107981448
1-(2-amino-4-methoxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 115413220
(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 79014930
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid (CID 79757244) is 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2ccc(F)c(F)c2F)C1.
What is the InChIKey of 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is VFRHLMWMVYLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-14(13(20)21)5-2-6-18(7-14)12(19)8-3-4-9(15)11(17)10(8)16/h3-4H,2,5-7H2,1H3,(H,20,21).
What are the key properties of 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid?
3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 79757244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).