N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H16ClF3N2S — CID 79419563

IUPACN-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2cc(Cl)cs2)C1
InChIInChI=1S/C12H16ClF3N2S/c13-10-3-11(19-7-10)5-17-4-9-1-2-18(6-9)8-12(14,15)16/h3,7,9,17H,1-2,4-6,8H2
InChIKeyZSIKJPIXLWQYJH-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.38
Rot. Bonds5

About N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 79419563) has the molecular formula C12H16ClF3N2S and a molecular weight of 312.79 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID79419563
Molecular FormulaC12H16ClF3N2S
Molecular Weight312.79 g/mol
Exact Mass312.07
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCc2cc(Cl)cs2)C1
InChIInChI=1S/C12H16ClF3N2S/c13-10-3-11(19-7-10)5-17-4-9-1-2-18(6-9)8-12(14,15)16/h3,7,9,17H,1-2,4-6,8H2
InChIKeyZSIKJPIXLWQYJH-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 79419563) is N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is FC(F)(F)CN1CCC(CNCc2cc(Cl)cs2)C1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is ZSIKJPIXLWQYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2S/c13-10-3-11(19-7-10)5-17-4-9-1-2-18(6-9)8-12(14,15)16/h3,7,9,17H,1-2,4-6,8H2.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 312.79 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 79419563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).