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

C15H17F4N3OS — CID 129016577

IUPAC4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc(F)cc(C(F)(F)F)c2)c(CNCCOC)s1
InChIInChI=1S/C15H17F4N3OS/c1-20-14-22-13(12(24-14)8-21-3-4-23-2)9-5-10(15(17,18)19)7-11(16)6-9/h5-7,21H,3-4,8H2,1-2H3,(H,20,22)
InChIKeyFBLBYEZXSQYFEY-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.75
Rot. Bonds7

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

4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine (PubChem CID 129016577) has the molecular formula C15H17F4N3OS and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine
PubChem CID129016577
Molecular FormulaC15H17F4N3OS
Molecular Weight363.38 g/mol
Exact Mass363.10
IUPAC Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc(F)cc(C(F)(F)F)c2)c(CNCCOC)s1
InChIInChI=1S/C15H17F4N3OS/c1-20-14-22-13(12(24-14)8-21-3-4-23-2)9-5-10(15(17,18)19)7-11(16)6-9/h5-7,21H,3-4,8H2,1-2H3,(H,20,22)
InChIKeyFBLBYEZXSQYFEY-UHFFFAOYSA-N
XLogP3.75
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine (CID 129016577) is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine is CNc1nc(-c2cc(F)cc(C(F)(F)F)c2)c(CNCCOC)s1.
What is the InChIKey of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine?
The InChIKey is FBLBYEZXSQYFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3OS/c1-20-14-22-13(12(24-14)8-21-3-4-23-2)9-5-10(15(17,18)19)7-11(16)6-9/h5-7,21H,3-4,8H2,1-2H3,(H,20,22).
What are the key properties of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine?
4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine has a molecular weight of 363.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 129016577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).