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

C6H4ClF2N3S — CID 106595718

IUPAC4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCC(F)F)nc1Cl
InChIInChI=1S/C6H4ClF2N3S/c7-5-3(1-10)13-6(12-5)11-2-4(8)9/h4H,2H2,(H,11,12)
InChIKeyOTGBLRCGQQXXBT-UHFFFAOYSA-N
MW223.63 g/mol
LogP2.35
Rot. Bonds3

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

4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 106595718) has the molecular formula C6H4ClF2N3S and a molecular weight of 223.63 g/mol. Its IUPAC name is 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile
PubChem CID106595718
Molecular FormulaC6H4ClF2N3S
Molecular Weight223.63 g/mol
Exact Mass222.98
IUPAC Name4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCC(F)F)nc1Cl
InChIInChI=1S/C6H4ClF2N3S/c7-5-3(1-10)13-6(12-5)11-2-4(8)9/h4H,2H2,(H,11,12)
InChIKeyOTGBLRCGQQXXBT-UHFFFAOYSA-N
XLogP2.35
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.63
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile (CID 106595718) is 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile is N#Cc1sc(NCC(F)F)nc1Cl.
What is the InChIKey of 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is OTGBLRCGQQXXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF2N3S/c7-5-3(1-10)13-6(12-5)11-2-4(8)9/h4H,2H2,(H,11,12).
What are the key properties of 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 223.63 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).