[4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine

C13H21F3N4S — CID 79380938

IUPAC[4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine
SMILESCC(C)c1nc(N2CCN(CC(F)(F)F)CC2)sc1CN
InChIInChI=1S/C13H21F3N4S/c1-9(2)11-10(7-17)21-12(18-11)20-5-3-19(4-6-20)8-13(14,15)16/h9H,3-8,17H2,1-2H3
InChIKeyBKLFVUZOXGXHSM-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.41
Rot. Bonds4

About [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine

[4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine (PubChem CID 79380938) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine
PubChem CID79380938
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name[4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine
SMILESCC(C)c1nc(N2CCN(CC(F)(F)F)CC2)sc1CN
InChIInChI=1S/C13H21F3N4S/c1-9(2)11-10(7-17)21-12(18-11)20-5-3-19(4-6-20)8-13(14,15)16/h9H,3-8,17H2,1-2H3
InChIKeyBKLFVUZOXGXHSM-UHFFFAOYSA-N
XLogP2.41
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine (CID 79380938) is [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine is CC(C)c1nc(N2CCN(CC(F)(F)F)CC2)sc1CN.
What is the InChIKey of [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine?
The InChIKey is BKLFVUZOXGXHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-9(2)11-10(7-17)21-12(18-11)20-5-3-19(4-6-20)8-13(14,15)16/h9H,3-8,17H2,1-2H3.
What are the key properties of [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine?
[4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine has a molecular weight of 322.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 79380938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).