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

C13H13F4N3OS — CID 118909505

IUPAC4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine
SMILESCOCCNc1sc(N)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F4N3OS/c1-21-3-2-19-11-10(20-12(18)22-11)7-4-8(13(15,16)17)6-9(14)5-7/h4-6,19H,2-3H2,1H3,(H2,18,20)
InChIKeyMRYLPTAPTOLMNL-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.61
Rot. Bonds5

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

4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine (PubChem CID 118909505) has the molecular formula C13H13F4N3OS and a molecular weight of 335.33 g/mol. Its IUPAC name is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine.

Molecular Properties

Compound Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine
PubChem CID118909505
Molecular FormulaC13H13F4N3OS
Molecular Weight335.33 g/mol
Exact Mass335.07
IUPAC Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine
SMILESCOCCNc1sc(N)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F4N3OS/c1-21-3-2-19-11-10(20-12(18)22-11)7-4-8(13(15,16)17)6-9(14)5-7/h4-6,19H,2-3H2,1H3,(H2,18,20)
InChIKeyMRYLPTAPTOLMNL-UHFFFAOYSA-N
XLogP3.61
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.61
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-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine?
The IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine (CID 118909505) is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine.
What is the SMILES notation for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine?
The canonical SMILES for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine is COCCNc1sc(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)-1,3-thiazole-2,5-diamine?
The InChIKey is MRYLPTAPTOLMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3OS/c1-21-3-2-19-11-10(20-12(18)22-11)7-4-8(13(15,16)17)6-9(14)5-7/h4-6,19H,2-3H2,1H3,(H2,18,20).
What are the key properties of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine?
4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine has a molecular weight of 335.33 g/mol, XLogP of 3.61, 5 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-N-(2-methoxyethyl)-1,3-thiazole-2,5-diamine is sourced from PubChem (CID 118909505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).