N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

C14H22F3N3S — CID 71921447

IUPACN-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCCc1nc(CCNC2CCN(CC(F)(F)F)C2)sc1C
InChIInChI=1S/C14H22F3N3S/c1-3-12-10(2)21-13(19-12)4-6-18-11-5-7-20(8-11)9-14(15,16)17/h11,18H,3-9H2,1-2H3
InChIKeyBBHQJCYQIUBNHW-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.78
Rot. Bonds6

About N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (PubChem CID 71921447) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
PubChem CID71921447
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC NameN-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCCc1nc(CCNC2CCN(CC(F)(F)F)C2)sc1C
InChIInChI=1S/C14H22F3N3S/c1-3-12-10(2)21-13(19-12)4-6-18-11-5-7-20(8-11)9-14(15,16)17/h11,18H,3-9H2,1-2H3
InChIKeyBBHQJCYQIUBNHW-UHFFFAOYSA-N
XLogP2.78
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The IUPAC name of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (CID 71921447) is N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The canonical SMILES for N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is CCc1nc(CCNC2CCN(CC(F)(F)F)C2)sc1C.
What is the InChIKey of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The InChIKey is BBHQJCYQIUBNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-3-12-10(2)21-13(19-12)4-6-18-11-5-7-20(8-11)9-14(15,16)17/h11,18H,3-9H2,1-2H3.
What are the key properties of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine has a molecular weight of 321.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71921447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).