4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline

C15H17F3N2S — CID 116534565

IUPAC4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C15H17F3N2S/c1-11(3-2-8-15(16,17)18)20-13-6-4-12(5-7-13)14-19-9-10-21-14/h4-7,9-11,20H,2-3,8H2,1H3
InChIKeyCOWMKBIRGDGEOF-UHFFFAOYSA-N
MW314.38 g/mol
LogP5.34
Rot. Bonds6

About 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline

4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116534565) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116534565
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C15H17F3N2S/c1-11(3-2-8-15(16,17)18)20-13-6-4-12(5-7-13)14-19-9-10-21-14/h4-7,9-11,20H,2-3,8H2,1H3
InChIKeyCOWMKBIRGDGEOF-UHFFFAOYSA-N
XLogP5.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116534565) is 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline is CC(CCCC(F)(F)F)Nc1ccc(-c2nccs2)cc1.
What is the InChIKey of 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is COWMKBIRGDGEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/c1-11(3-2-8-15(16,17)18)20-13-6-4-12(5-7-13)14-19-9-10-21-14/h4-7,9-11,20H,2-3,8H2,1H3.
What are the key properties of 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline?
4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 314.38 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116534565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).