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

C13H20F3N3S — CID 60983423

IUPACN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCCc1ncc(CNCC2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C13H20F3N3S/c1-2-12-18-7-11(20-12)6-17-5-10-3-4-19(8-10)9-13(14,15)16/h7,10,17H,2-6,8-9H2,1H3
InChIKeyBDMRCNKTIAEYNA-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.68
Rot. Bonds6

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

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 60983423) has the molecular formula C13H20F3N3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID60983423
Molecular FormulaC13H20F3N3S
Molecular Weight307.38 g/mol
Exact Mass307.13
IUPAC NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCCc1ncc(CNCC2CCN(CC(F)(F)F)C2)s1
InChIInChI=1S/C13H20F3N3S/c1-2-12-18-7-11(20-12)6-17-5-10-3-4-19(8-10)9-13(14,15)16/h7,10,17H,2-6,8-9H2,1H3
InChIKeyBDMRCNKTIAEYNA-UHFFFAOYSA-N
XLogP2.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 60983423) is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is CCc1ncc(CNCC2CCN(CC(F)(F)F)C2)s1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is BDMRCNKTIAEYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-2-12-18-7-11(20-12)6-17-5-10-3-4-19(8-10)9-13(14,15)16/h7,10,17H,2-6,8-9H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 307.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 60983423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).