3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile

C9H9F3N4S — CID 114272066

IUPAC3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H9F3N4S/c10-9(11,12)5-1-2-16(4-5)8-6(3-13)7(14)15-17-8/h5H,1-2,4H2,(H2,14,15)
InChIKeyBBUMHMYELIGMST-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.99
Rot. Bonds1

About 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile

3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 114272066) has the molecular formula C9H9F3N4S and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID114272066
Molecular FormulaC9H9F3N4S
Molecular Weight262.26 g/mol
Exact Mass262.05
IUPAC Name3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H9F3N4S/c10-9(11,12)5-1-2-16(4-5)8-6(3-13)7(14)15-17-8/h5H,1-2,4H2,(H2,14,15)
InChIKeyBBUMHMYELIGMST-UHFFFAOYSA-N
XLogP1.99
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-ethyl-4-methyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360706
4-methyl-5-N-propyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360727
5-N,4-dimethyl-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103363222
4-methyl-5-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2-thiazole-3,5-diamine
CID 103364108
3-Amino-5-[methyl(2,2,2-trifluoroethyl)amino]-1,2-thiazole-4-carbonitrile
CID 103379591
3-Amino-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,2-thiazole-4-carbonitrile
CID 103379702
3-Amino-5-[ethyl(2,2,2-trifluoroethyl)amino]-1,2-thiazole-4-carbonitrile
CID 103379711
3-Amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile
CID 103380139
3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
CID 103381693
3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]-1,2-thiazole-4-carbonitrile
CID 103382165
3-Amino-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 103382172
3-Amino-5-[4-(trifluoromethyl)piperidin-1-yl]-1,2-thiazole-4-carbonitrile
CID 103382178

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile (CID 114272066) is 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile is N#Cc1c(N)nsc1N1CCC(C(F)(F)F)C1.
What is the InChIKey of 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is BBUMHMYELIGMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4S/c10-9(11,12)5-1-2-16(4-5)8-6(3-13)7(14)15-17-8/h5H,1-2,4H2,(H2,14,15).
What are the key properties of 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile?
3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 262.26 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 114272066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).