1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid

C12H21F2NO2 — CID 123367130

IUPAC1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid
SMILESCCCC1C(C(=O)O)N(CC)C(C)CC1(F)F
InChIInChI=1S/C12H21F2NO2/c1-4-6-9-10(11(16)17)15(5-2)8(3)7-12(9,13)14/h8-10H,4-7H2,1-3H3,(H,16,17)
InChIKeyAZDNSXIVHSKTJI-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.61
Rot. Bonds4

About 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid

1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid (PubChem CID 123367130) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid
PubChem CID123367130
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid
SMILESCCCC1C(C(=O)O)N(CC)C(C)CC1(F)F
InChIInChI=1S/C12H21F2NO2/c1-4-6-9-10(11(16)17)15(5-2)8(3)7-12(9,13)14/h8-10H,4-7H2,1-3H3,(H,16,17)
InChIKeyAZDNSXIVHSKTJI-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid?
The IUPAC name of 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid (CID 123367130) is 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid is CCCC1C(C(=O)O)N(CC)C(C)CC1(F)F.
What is the InChIKey of 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid?
The InChIKey is AZDNSXIVHSKTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-4-6-9-10(11(16)17)15(5-2)8(3)7-12(9,13)14/h8-10H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid?
1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,4-difluoro-6-methyl-3-propylpiperidine-2-carboxylic acid is sourced from PubChem (CID 123367130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).