N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine

C15H17F3N2S — CID 114363499

IUPACN-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
SMILESCCCc1nc(-c2cccc(C(F)(F)F)c2)sc1CNC
InChIInChI=1S/C15H17F3N2S/c1-3-5-12-13(9-19-2)21-14(20-12)10-6-4-7-11(8-10)15(16,17)18/h4,6-8,19H,3,5,9H2,1-2H3
InChIKeyKDUAXXXQMYBCNY-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.50
Rot. Bonds5

About N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine

N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine (PubChem CID 114363499) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
PubChem CID114363499
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC NameN-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
SMILESCCCc1nc(-c2cccc(C(F)(F)F)c2)sc1CNC
InChIInChI=1S/C15H17F3N2S/c1-3-5-12-13(9-19-2)21-14(20-12)10-6-4-7-11(8-10)15(16,17)18/h4,6-8,19H,3,5,9H2,1-2H3
InChIKeyKDUAXXXQMYBCNY-UHFFFAOYSA-N
XLogP4.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine (CID 114363499) is N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine is CCCc1nc(-c2cccc(C(F)(F)F)c2)sc1CNC.
What is the InChIKey of N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine?
The InChIKey is KDUAXXXQMYBCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/c1-3-5-12-13(9-19-2)21-14(20-12)10-6-4-7-11(8-10)15(16,17)18/h4,6-8,19H,3,5,9H2,1-2H3.
What are the key properties of N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine?
N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine has a molecular weight of 314.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 114363499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).