1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid

C13H18F2N2O2 — CID 177025154

IUPAC1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid
SMILESCC1CC(C)C(F)(F)C1.Cc1cnc(C(=O)O)cn1
InChIInChI=1S/C7H12F2.C6H6N2O2/c1-5-3-6(2)7(8,9)4-5;1-4-2-8-5(3-7-4)6(9)10/h5-6H,3-4H2,1-2H3;2-3H,1H3,(H,9,10)
InChIKeyAOIJXMMWWNNALJ-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.17
Rot. Bonds1

About 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid

1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid (PubChem CID 177025154) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid
PubChem CID177025154
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid
SMILESCC1CC(C)C(F)(F)C1.Cc1cnc(C(=O)O)cn1
InChIInChI=1S/C7H12F2.C6H6N2O2/c1-5-3-6(2)7(8,9)4-5;1-4-2-8-5(3-7-4)6(9)10/h5-6H,3-4H2,1-2H3;2-3H,1H3,(H,9,10)
InChIKeyAOIJXMMWWNNALJ-UHFFFAOYSA-N
XLogP3.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid?
The IUPAC name of 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid (CID 177025154) is 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid.
What is the SMILES notation for 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid?
The canonical SMILES for 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid is CC1CC(C)C(F)(F)C1.Cc1cnc(C(=O)O)cn1.
What is the InChIKey of 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid?
The InChIKey is AOIJXMMWWNNALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2.C6H6N2O2/c1-5-3-6(2)7(8,9)4-5;1-4-2-8-5(3-7-4)6(9)10/h5-6H,3-4H2,1-2H3;2-3H,1H3,(H,9,10).
What are the key properties of 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid?
1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid has a molecular weight of 272.29 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2,4-dimethylcyclopentane;5-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 177025154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).