4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile

C8H8ClF2N3S — CID 131031070

IUPAC4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile
SMILESCC(CC(F)F)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H8ClF2N3S/c1-4(2-6(10)11)13-8-14-7(9)5(3-12)15-8/h4,6H,2H2,1H3,(H,13,14)
InChIKeyWUKCDFCJJZXLDK-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.12
Rot. Bonds4

About 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile

4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 131031070) has the molecular formula C8H8ClF2N3S and a molecular weight of 251.69 g/mol. Its IUPAC name is 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile
PubChem CID131031070
Molecular FormulaC8H8ClF2N3S
Molecular Weight251.69 g/mol
Exact Mass251.01
IUPAC Name4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile
SMILESCC(CC(F)F)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H8ClF2N3S/c1-4(2-6(10)11)13-8-14-7(9)5(3-12)15-8/h4,6H,2H2,1H3,(H,13,14)
InChIKeyWUKCDFCJJZXLDK-UHFFFAOYSA-N
XLogP3.12
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile (CID 131031070) is 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile is CC(CC(F)F)Nc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is WUKCDFCJJZXLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2N3S/c1-4(2-6(10)11)13-8-14-7(9)5(3-12)15-8/h4,6H,2H2,1H3,(H,13,14).
What are the key properties of 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 251.69 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,4-difluorobutan-2-ylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 131031070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).