2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid

C14H14F3NO3 — CID 104595393

IUPAC2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H14F3NO3/c1-14(13(20)21)4-2-3-5-18(14)12(19)11-9(16)6-8(15)7-10(11)17/h6-7H,2-5H2,1H3,(H,20,21)
InChIKeyGEJRNCXKOPXRIT-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.57
Rot. Bonds2

About 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid

2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid (PubChem CID 104595393) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
PubChem CID104595393
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H14F3NO3/c1-14(13(20)21)4-2-3-5-18(14)12(19)11-9(16)6-8(15)7-10(11)17/h6-7H,2-5H2,1H3,(H,20,21)
InChIKeyGEJRNCXKOPXRIT-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 114558542
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 79749422
1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
CID 104595753
1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 113430661
1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595477
1-(2,2-difluoroacetyl)-2-methylpiperidine-2-carboxylic acid
CID 103513470
1-(2-methoxy-5-methylbenzoyl)-2-methylpiperidine-2-carboxylic acid
CID 104595293
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595385
1-(5-ethyl-4-methylthiophene-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595206
1-(1H-indole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595380
1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595142
1-(1-ethylpyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104594637

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid (CID 104595393) is 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid?
The InChIKey is GEJRNCXKOPXRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-14(13(20)21)4-2-3-5-18(14)12(19)11-9(16)6-8(15)7-10(11)17/h6-7H,2-5H2,1H3,(H,20,21).
What are the key properties of 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid?
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 104595393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).