methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate

C12H16F3N3O2S — CID 103421858

IUPACmethyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C12H16F3N3O2S/c1-20-11(19)10-8(16)6-9(21-10)18-4-2-17(3-5-18)7-12(13,14)15/h6H,2-5,7,16H2,1H3
InChIKeyNXNFTUUMTIZAON-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.80
Rot. Bonds3

About methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate

methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate (PubChem CID 103421858) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate
PubChem CID103421858
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Namemethyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C12H16F3N3O2S/c1-20-11(19)10-8(16)6-9(21-10)18-4-2-17(3-5-18)7-12(13,14)15/h6H,2-5,7,16H2,1H3
InChIKeyNXNFTUUMTIZAON-UHFFFAOYSA-N
XLogP1.80
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-(piperazin-1-yl)thiophene-2-carboxylate
CID 119025557
Methyl 5-(piperazin-1-yl)thiophene-2-carboxylate hydrochloride
CID 122236466
Methyl 3-(methoxycarbonylamino)-5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 176429224
Methyl 3-(methoxycarbonylamino)-5-piperidin-1-ylthiophene-2-carboxylate
CID 176429226
Dimethyl 2-[(2-methoxycarbonyl-5-piperidin-1-ylthiophen-3-yl)amino]propanedioate
CID 176429227
Methyl 3-amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2-carboxylate
CID 103417624
Methyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
CID 103418152
Ethyl 3-amino-5-[(4-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
CID 103418155
Methyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
CID 103420735
Ethyl 3-amino-5-[(3-fluorophenyl)methyl-methylamino]thiophene-2-carboxylate
CID 103420738
Ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422815
Methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422835

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate (CID 103421858) is methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(N2CCN(CC(F)(F)F)CC2)cc1N.
What is the InChIKey of methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate?
The InChIKey is NXNFTUUMTIZAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-20-11(19)10-8(16)6-9(21-10)18-4-2-17(3-5-18)7-12(13,14)15/h6H,2-5,7,16H2,1H3.
What are the key properties of methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate?
methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate has a molecular weight of 323.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 103421858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).