3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile

C8H8ClF2N3S — CID 100685716

IUPAC3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCCN(CC(F)F)c1snc(Cl)c1C#N
InChIInChI=1S/C8H8ClF2N3S/c1-2-14(4-6(10)11)8-5(3-12)7(9)13-15-8/h6H,2,4H2,1H3
InChIKeyUYUROCTYRFOSTF-UHFFFAOYSA-N
MW251.69 g/mol
LogP2.76
Rot. Bonds4

About 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile (PubChem CID 100685716) has the molecular formula C8H8ClF2N3S and a molecular weight of 251.69 g/mol. Its IUPAC name is 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile
PubChem CID100685716
Molecular FormulaC8H8ClF2N3S
Molecular Weight251.69 g/mol
Exact Mass251.01
IUPAC Name3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCCN(CC(F)F)c1snc(Cl)c1C#N
InChIInChI=1S/C8H8ClF2N3S/c1-2-14(4-6(10)11)8-5(3-12)7(9)13-15-8/h6H,2,4H2,1H3
InChIKeyUYUROCTYRFOSTF-UHFFFAOYSA-N
XLogP2.76
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile (CID 100685716) is 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile is CCN(CC(F)F)c1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is UYUROCTYRFOSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2N3S/c1-2-14(4-6(10)11)8-5(3-12)7(9)13-15-8/h6H,2,4H2,1H3.
What are the key properties of 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 251.69 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2,2-difluoroethyl(ethyl)amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 100685716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).