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

C7H5ClF3N3S — CID 106595536

IUPAC4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCC(F)(F)F)nc1Cl
InChIInChI=1S/C7H5ClF3N3S/c8-5-4(3-12)15-6(14-5)13-2-1-7(9,10)11/h1-2H2,(H,13,14)
InChIKeyPYHWYNGMTFYNNO-UHFFFAOYSA-N
MW255.65 g/mol
LogP3.03
Rot. Bonds3

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

4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 106595536) has the molecular formula C7H5ClF3N3S and a molecular weight of 255.65 g/mol. Its IUPAC name is 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile
PubChem CID106595536
Molecular FormulaC7H5ClF3N3S
Molecular Weight255.65 g/mol
Exact Mass254.98
IUPAC Name4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCC(F)(F)F)nc1Cl
InChIInChI=1S/C7H5ClF3N3S/c8-5-4(3-12)15-6(14-5)13-2-1-7(9,10)11/h1-2H2,(H,13,14)
InChIKeyPYHWYNGMTFYNNO-UHFFFAOYSA-N
XLogP3.03
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.65
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile (CID 106595536) is 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile is N#Cc1sc(NCCC(F)(F)F)nc1Cl.
What is the InChIKey of 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is PYHWYNGMTFYNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3N3S/c8-5-4(3-12)15-6(14-5)13-2-1-7(9,10)11/h1-2H2,(H,13,14).
What are the key properties of 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 255.65 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).