5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile

C13H16F3N3S — CID 79552609

IUPAC5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)9-19-2-1-10(7-19)5-18-6-12-3-11(4-17)8-20-12/h3,8,10,18H,1-2,5-7,9H2
InChIKeyIQNBFSDDHNRPGE-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.59
Rot. Bonds5

About 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile

5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79552609) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile
PubChem CID79552609
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)9-19-2-1-10(7-19)5-18-6-12-3-11(4-17)8-20-12/h3,8,10,18H,1-2,5-7,9H2
InChIKeyIQNBFSDDHNRPGE-UHFFFAOYSA-N
XLogP2.59
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile (CID 79552609) is 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCC2CCN(CC(F)(F)F)C2)c1.
What is the InChIKey of 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is IQNBFSDDHNRPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c14-13(15,16)9-19-2-1-10(7-19)5-18-6-12-3-11(4-17)8-20-12/h3,8,10,18H,1-2,5-7,9H2.
What are the key properties of 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile?
5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 303.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79552609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).