N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H18F3N3S — CID 54868610

IUPACN-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1ncc(CNCC2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C12H18F3N3S/c1-9-17-6-11(19-9)5-16-4-10-2-3-18(7-10)8-12(13,14)15/h6,10,16H,2-5,7-8H2,1H3
InChIKeyNNWKZAOIMJMPEF-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.43
Rot. Bonds5

About N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 54868610) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID54868610
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1ncc(CNCC2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C12H18F3N3S/c1-9-17-6-11(19-9)5-16-4-10-2-3-18(7-10)8-12(13,14)15/h6,10,16H,2-5,7-8H2,1H3
InChIKeyNNWKZAOIMJMPEF-UHFFFAOYSA-N
XLogP2.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 54868610) is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is Cc1ncc(CNCC2CCN(CC(F)(F)F)C2)s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is NNWKZAOIMJMPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-9-17-6-11(19-9)5-16-4-10-2-3-18(7-10)8-12(13,14)15/h6,10,16H,2-5,7-8H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 293.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 54868610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).