1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid

C14H17F2NO2 — CID 106744824

IUPAC1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-9-6-11(14(18)19)4-5-17(9)8-10-2-3-12(15)13(16)7-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,18,19)
InChIKeyCKPPFJQUTHTNID-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.65
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid

1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106744824) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106744824
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-9-6-11(14(18)19)4-5-17(9)8-10-2-3-12(15)13(16)7-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,18,19)
InChIKeyCKPPFJQUTHTNID-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111
1-[(3-hydroxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745067
1-[(4-carbamoylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745166
1-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745496
1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744930
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106745447
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-[(3-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745068
1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745667
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-fluorophenyl)ethanone
CID 22248253
3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76939955

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 106744824) is 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is CKPPFJQUTHTNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-9-6-11(14(18)19)4-5-17(9)8-10-2-3-12(15)13(16)7-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,18,19).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 269.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106744824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).