N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine

C12H13F3N2S — CID 43152023

IUPACN-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
SMILESCNCCCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H13F3N2S/c1-16-6-2-3-11-17-9-7-8(12(13,14)15)4-5-10(9)18-11/h4-5,7,16H,2-3,6H2,1H3
InChIKeyHKBBKHFAGGGLRZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.47
Rot. Bonds4

About N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine

N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine (PubChem CID 43152023) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
PubChem CID43152023
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC NameN-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
SMILESCNCCCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H13F3N2S/c1-16-6-2-3-11-17-9-7-8(12(13,14)15)4-5-10(9)18-11/h4-5,7,16H,2-3,6H2,1H3
InChIKeyHKBBKHFAGGGLRZ-UHFFFAOYSA-N
XLogP3.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine (CID 43152023) is N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine is CNCCCc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine?
The InChIKey is HKBBKHFAGGGLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-16-6-2-3-11-17-9-7-8(12(13,14)15)4-5-10(9)18-11/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine?
N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine has a molecular weight of 274.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine is sourced from PubChem (CID 43152023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).