1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol

C11H15F3N2OS — CID 106782137

IUPAC1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol
SMILESCN1CCCC(O)(c2cnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H15F3N2OS/c1-16-5-2-3-10(17,4-6-16)8-7-15-9(18-8)11(12,13)14/h7,17H,2-6H2,1H3
InChIKeyMDVJFTDRTAMSGA-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.47
Rot. Bonds1

About 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol

1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol (PubChem CID 106782137) has the molecular formula C11H15F3N2OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol.

Molecular Properties

Compound Name1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol
PubChem CID106782137
Molecular FormulaC11H15F3N2OS
Molecular Weight280.31 g/mol
Exact Mass280.09
IUPAC Name1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol
SMILESCN1CCCC(O)(c2cnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H15F3N2OS/c1-16-5-2-3-10(17,4-6-16)8-7-15-9(18-8)11(12,13)14/h7,17H,2-6H2,1H3
InChIKeyMDVJFTDRTAMSGA-UHFFFAOYSA-N
XLogP2.47
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol?
The IUPAC name of 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol (CID 106782137) is 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol.
What is the SMILES notation for 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol?
The canonical SMILES for 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol is CN1CCCC(O)(c2cnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol?
The InChIKey is MDVJFTDRTAMSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2OS/c1-16-5-2-3-10(17,4-6-16)8-7-15-9(18-8)11(12,13)14/h7,17H,2-6H2,1H3.
What are the key properties of 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol?
1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol has a molecular weight of 280.31 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]azepan-4-ol is sourced from PubChem (CID 106782137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).