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

C13H21F3N4S — CID 62967414

IUPACN-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C13H21F3N4S/c1-2-3-17-8-11-9-18-12(21-11)20-6-4-19(5-7-20)10-13(14,15)16/h9,17H,2-8,10H2,1H3
InChIKeyQXUVWOPQYXHSRG-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.33
Rot. Bonds6

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

N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 62967414) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID62967414
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC NameN-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C13H21F3N4S/c1-2-3-17-8-11-9-18-12(21-11)20-6-4-19(5-7-20)10-13(14,15)16/h9,17H,2-8,10H2,1H3
InChIKeyQXUVWOPQYXHSRG-UHFFFAOYSA-N
XLogP2.33
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 62967414) is N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(N2CCN(CC(F)(F)F)CC2)s1.
What is the InChIKey of N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is QXUVWOPQYXHSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-2-3-17-8-11-9-18-12(21-11)20-6-4-19(5-7-20)10-13(14,15)16/h9,17H,2-8,10H2,1H3.
What are the key properties of N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 322.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62967414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).