3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile

C12H13F2N3 — CID 142726953

IUPAC3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile
SMILESCc1ncc(C2(C#N)CCC(F)C(F)C2)cn1
InChIInChI=1S/C12H13F2N3/c1-8-16-5-9(6-17-8)12(7-15)3-2-10(13)11(14)4-12/h5-6,10-11H,2-4H2,1H3
InChIKeyLGUOZZZQRQELMO-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.41
Rot. Bonds1

About 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile

3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile (PubChem CID 142726953) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile
PubChem CID142726953
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile
SMILESCc1ncc(C2(C#N)CCC(F)C(F)C2)cn1
InChIInChI=1S/C12H13F2N3/c1-8-16-5-9(6-17-8)12(7-15)3-2-10(13)11(14)4-12/h5-6,10-11H,2-4H2,1H3
InChIKeyLGUOZZZQRQELMO-UHFFFAOYSA-N
XLogP2.41
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile (CID 142726953) is 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile is Cc1ncc(C2(C#N)CCC(F)C(F)C2)cn1.
What is the InChIKey of 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile?
The InChIKey is LGUOZZZQRQELMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-8-16-5-9(6-17-8)12(7-15)3-2-10(13)11(14)4-12/h5-6,10-11H,2-4H2,1H3.
What are the key properties of 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile?
3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile has a molecular weight of 237.25 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-1-(2-methylpyrimidin-5-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 142726953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).