2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile

C13H14F2N2S2 — CID 13335451

IUPAC2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile
SMILESCN(C)C1CSC(C#N)(c2cc(F)ccc2F)SC1
InChIInChI=1S/C13H14F2N2S2/c1-17(2)10-6-18-13(8-16,19-7-10)11-5-9(14)3-4-12(11)15/h3-5,10H,6-7H2,1-2H3
InChIKeyLQDIHXPTNSRCSY-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.05
Rot. Bonds2

About 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile

2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile (PubChem CID 13335451) has the molecular formula C13H14F2N2S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile
PubChem CID13335451
Molecular FormulaC13H14F2N2S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile
SMILESCN(C)C1CSC(C#N)(c2cc(F)ccc2F)SC1
InChIInChI=1S/C13H14F2N2S2/c1-17(2)10-6-18-13(8-16,19-7-10)11-5-9(14)3-4-12(11)15/h3-5,10H,6-7H2,1-2H3
InChIKeyLQDIHXPTNSRCSY-UHFFFAOYSA-N
XLogP3.05
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile
CID 13488494
5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile
CID 13335413
1-(2,5-difluorophenyl)-3-methylcyclobutan-1-ol
CID 103564462
1-(2,4-difluorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842312
2-[3-(2,5-difluorophenyl)oxetan-3-yl]acetonitrile
CID 116873253
2-[3-(2,5-difluorophenyl)oxetan-3-yl]-3-methylbutanenitrile
CID 116875560
N-[[2-(2,5-difluorophenyl)-2-methylcyclopropyl]methyl]propan-2-amine
CID 62709115
1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245356
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
1-[1-(2,5-difluorophenyl)cyclopropyl]ethanol
CID 83686225
1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
CID 64560794
7-(2,5-difluorophenyl)bicyclo[4.1.0]heptan-7-ol
CID 79330754

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile?
The IUPAC name of 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile (CID 13335451) is 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile.
What is the SMILES notation for 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile?
The canonical SMILES for 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile is CN(C)C1CSC(C#N)(c2cc(F)ccc2F)SC1.
What is the InChIKey of 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile?
The InChIKey is LQDIHXPTNSRCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S2/c1-17(2)10-6-18-13(8-16,19-7-10)11-5-9(14)3-4-12(11)15/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile?
2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile has a molecular weight of 300.40 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile is sourced from PubChem (CID 13335451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).