5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C19H17BrF3N3OS — CID 59128919

IUPAC5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(Br)s1
InChIInChI=1S/C19H17BrF3N3OS/c1-18(2,3)11-7-4-5-9-13(11)27-16-12(8-6-10-24-16)25-17-26-14(15(20)28-17)19(21,22)23/h4-10H,1-3H3,(H,25,26)
InChIKeyCKFGKHUJUBRMGV-UHFFFAOYSA-N
MW472.33 g/mol
LogP7.15
Rot. Bonds4

About 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 59128919) has the molecular formula C19H17BrF3N3OS and a molecular weight of 472.33 g/mol. Its IUPAC name is 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID59128919
Molecular FormulaC19H17BrF3N3OS
Molecular Weight472.33 g/mol
Exact Mass471.02
IUPAC Name5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(Br)s1
InChIInChI=1S/C19H17BrF3N3OS/c1-18(2,3)11-7-4-5-9-13(11)27-16-12(8-6-10-24-16)25-17-26-14(15(20)28-17)19(21,22)23/h4-10H,1-3H3,(H,25,26)
InChIKeyCKFGKHUJUBRMGV-UHFFFAOYSA-N
XLogP7.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 59128919) is 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(Br)s1.
What is the InChIKey of 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is CKFGKHUJUBRMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3OS/c1-18(2,3)11-7-4-5-9-13(11)27-16-12(8-6-10-24-16)25-17-26-14(15(20)28-17)19(21,22)23/h4-10H,1-3H3,(H,25,26).
What are the key properties of 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 472.33 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 59128919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).