N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C18H23F3N2OS — CID 123551517

IUPACN-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1cccc(Nc2nccs2)c1C(F)(F)F
InChIInChI=1S/C18H23F3N2OS/c1-2-3-4-5-6-7-12-24-15-10-8-9-14(16(15)18(19,20)21)23-17-22-11-13-25-17/h8-11,13H,2-7,12H2,1H3,(H,22,23)
InChIKeyNHUCTPYZFVUKPS-UHFFFAOYSA-N
MW372.46 g/mol
LogP6.64
Rot. Bonds10

About N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 123551517) has the molecular formula C18H23F3N2OS and a molecular weight of 372.46 g/mol. Its IUPAC name is N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID123551517
Molecular FormulaC18H23F3N2OS
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC NameN-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1cccc(Nc2nccs2)c1C(F)(F)F
InChIInChI=1S/C18H23F3N2OS/c1-2-3-4-5-6-7-12-24-15-10-8-9-14(16(15)18(19,20)21)23-17-22-11-13-25-17/h8-11,13H,2-7,12H2,1H3,(H,22,23)
InChIKeyNHUCTPYZFVUKPS-UHFFFAOYSA-N
XLogP6.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 56.64
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-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 123551517) is N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCOc1cccc(Nc2nccs2)c1C(F)(F)F.
What is the InChIKey of N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is NHUCTPYZFVUKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2OS/c1-2-3-4-5-6-7-12-24-15-10-8-9-14(16(15)18(19,20)21)23-17-22-11-13-25-17/h8-11,13H,2-7,12H2,1H3,(H,22,23).
What are the key properties of N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 372.46 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-octoxy-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 123551517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).