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

C11H18F3N3S — CID 55074291

IUPACN-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CN(C)CC(F)(F)F)cs1
InChIInChI=1S/C11H18F3N3S/c1-3-4-15-5-10-16-9(7-18-10)6-17(2)8-11(12,13)14/h7,15H,3-6,8H2,1-2H3
InChIKeyHGHVNLZMQRREQW-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.64
Rot. Bonds7

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

N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 55074291) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID55074291
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CN(C)CC(F)(F)F)cs1
InChIInChI=1S/C11H18F3N3S/c1-3-4-15-5-10-16-9(7-18-10)6-17(2)8-11(12,13)14/h7,15H,3-6,8H2,1-2H3
InChIKeyHGHVNLZMQRREQW-UHFFFAOYSA-N
XLogP2.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 55074291) is N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(CN(C)CC(F)(F)F)cs1.
What is the InChIKey of N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is HGHVNLZMQRREQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-3-4-15-5-10-16-9(7-18-10)6-17(2)8-11(12,13)14/h7,15H,3-6,8H2,1-2H3.
What are the key properties of N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 281.35 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 55074291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).