4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C20H27F3N2S — CID 159455966

IUPAC4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCCNc1nc(C)c(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H27F3N2S/c1-3-4-5-6-7-8-9-13-24-19-25-15(2)18(26-19)16-11-10-12-17(14-16)20(21,22)23/h10-12,14H,3-9,13H2,1-2H3,(H,24,25)
InChIKeyRXFKPCIFXMNTLM-UHFFFAOYSA-N
MW384.51 g/mol
LogP7.30
Rot. Bonds10

About 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 159455966) has the molecular formula C20H27F3N2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID159455966
Molecular FormulaC20H27F3N2S
Molecular Weight384.51 g/mol
Exact Mass384.18
IUPAC Name4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCCNc1nc(C)c(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H27F3N2S/c1-3-4-5-6-7-8-9-13-24-19-25-15(2)18(26-19)16-11-10-12-17(14-16)20(21,22)23/h10-12,14H,3-9,13H2,1-2H3,(H,24,25)
InChIKeyRXFKPCIFXMNTLM-UHFFFAOYSA-N
XLogP7.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 57.30
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 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 159455966) is 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCCNc1nc(C)c(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is RXFKPCIFXMNTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2S/c1-3-4-5-6-7-8-9-13-24-19-25-15(2)18(26-19)16-11-10-12-17(14-16)20(21,22)23/h10-12,14H,3-9,13H2,1-2H3,(H,24,25).
What are the key properties of 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 384.51 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 159455966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).