N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C13H19F3N2S — CID 54927188

IUPACN-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1ccsc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H19F3N2S/c1-10-3-5-19-12(10)7-17-6-11-2-4-18(8-11)9-13(14,15)16/h3,5,11,17H,2,4,6-9H2,1H3
InChIKeyBKYLYIXDELBSQO-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.03
Rot. Bonds5

About N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 54927188) has the molecular formula C13H19F3N2S and a molecular weight of 292.37 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID54927188
Molecular FormulaC13H19F3N2S
Molecular Weight292.37 g/mol
Exact Mass292.12
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1ccsc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H19F3N2S/c1-10-3-5-19-12(10)7-17-6-11-2-4-18(8-11)9-13(14,15)16/h3,5,11,17H,2,4,6-9H2,1H3
InChIKeyBKYLYIXDELBSQO-UHFFFAOYSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 54927188) is N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is Cc1ccsc1CNCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is BKYLYIXDELBSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S/c1-10-3-5-19-12(10)7-17-6-11-2-4-18(8-11)9-13(14,15)16/h3,5,11,17H,2,4,6-9H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 292.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 54927188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).