4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid

C12H14F2N2O2 — CID 86716209

IUPAC4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESCc1ncc(C2(C(=O)O)CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H14F2N2O2/c1-8-15-6-9(7-16-8)11(10(17)18)2-4-12(13,14)5-3-11/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyKOFWUFBIMRYPGG-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.32
Rot. Bonds2

About 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid

4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 86716209) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid
PubChem CID86716209
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESCc1ncc(C2(C(=O)O)CCC(F)(F)CC2)cn1
InChIInChI=1S/C12H14F2N2O2/c1-8-15-6-9(7-16-8)11(10(17)18)2-4-12(13,14)5-3-11/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyKOFWUFBIMRYPGG-UHFFFAOYSA-N
XLogP2.32
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid (CID 86716209) is 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid is Cc1ncc(C2(C(=O)O)CCC(F)(F)CC2)cn1.
What is the InChIKey of 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KOFWUFBIMRYPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-8-15-6-9(7-16-8)11(10(17)18)2-4-12(13,14)5-3-11/h6-7H,2-5H2,1H3,(H,17,18).
What are the key properties of 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid?
4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86716209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).