3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile

C13H11F2N3S — CID 78924656

IUPAC3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESCc1csc(C(C)Nc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C13H11F2N3S/c1-7-6-19-13(17-7)8(2)18-12-10(14)3-9(5-16)4-11(12)15/h3-4,6,8,18H,1-2H3
InChIKeySGADIMKDLPHSMK-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.77
Rot. Bonds3

About 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile

3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile (PubChem CID 78924656) has the molecular formula C13H11F2N3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
PubChem CID78924656
Molecular FormulaC13H11F2N3S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESCc1csc(C(C)Nc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C13H11F2N3S/c1-7-6-19-13(17-7)8(2)18-12-10(14)3-9(5-16)4-11(12)15/h3-4,6,8,18H,1-2H3
InChIKeySGADIMKDLPHSMK-UHFFFAOYSA-N
XLogP3.77
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile (CID 78924656) is 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile is Cc1csc(C(C)Nc2c(F)cc(C#N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
The InChIKey is SGADIMKDLPHSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3S/c1-7-6-19-13(17-7)8(2)18-12-10(14)3-9(5-16)4-11(12)15/h3-4,6,8,18H,1-2H3.
What are the key properties of 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile has a molecular weight of 279.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 78924656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).