4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine

C17H21F4N3OS — CID 131999375

IUPAC4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine
SMILESCOCCN(CC(C)C)c1sc(N)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F4N3OS/c1-10(2)9-24(4-5-25-3)15-14(23-16(22)26-15)11-6-12(17(19,20)21)8-13(18)7-11/h6-8,10H,4-5,9H2,1-3H3,(H2,22,23)
InChIKeyFNOGWXFHLXRRQG-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.66
Rot. Bonds7

About 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine

4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine (PubChem CID 131999375) has the molecular formula C17H21F4N3OS and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine.

Molecular Properties

Compound Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine
PubChem CID131999375
Molecular FormulaC17H21F4N3OS
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine
SMILESCOCCN(CC(C)C)c1sc(N)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F4N3OS/c1-10(2)9-24(4-5-25-3)15-14(23-16(22)26-15)11-6-12(17(19,20)21)8-13(18)7-11/h6-8,10H,4-5,9H2,1-3H3,(H2,22,23)
InChIKeyFNOGWXFHLXRRQG-UHFFFAOYSA-N
XLogP4.66
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine?
The IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine (CID 131999375) is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine.
What is the SMILES notation for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine?
The canonical SMILES for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine is COCCN(CC(C)C)c1sc(N)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine?
The InChIKey is FNOGWXFHLXRRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N3OS/c1-10(2)9-24(4-5-25-3)15-14(23-16(22)26-15)11-6-12(17(19,20)21)8-13(18)7-11/h6-8,10H,4-5,9H2,1-3H3,(H2,22,23).
What are the key properties of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine?
4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine has a molecular weight of 391.43 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine is sourced from PubChem (CID 131999375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).