methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate

C15H21F3O3S — CID 150006655

IUPACmethyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate
SMILESCCC(C(=O)OC)c1ccc(C(O)CCCCC(F)(F)F)s1
InChIInChI=1S/C15H21F3O3S/c1-3-10(14(20)21-2)12-7-8-13(22-12)11(19)6-4-5-9-15(16,17)18/h7-8,10-11,19H,3-6,9H2,1-2H3
InChIKeyDCKRYCDWYOQJRE-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.57
Rot. Bonds8

About methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate

methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate (PubChem CID 150006655) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate
PubChem CID150006655
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Namemethyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate
SMILESCCC(C(=O)OC)c1ccc(C(O)CCCCC(F)(F)F)s1
InChIInChI=1S/C15H21F3O3S/c1-3-10(14(20)21-2)12-7-8-13(22-12)11(19)6-4-5-9-15(16,17)18/h7-8,10-11,19H,3-6,9H2,1-2H3
InChIKeyDCKRYCDWYOQJRE-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate?
The IUPAC name of methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate (CID 150006655) is methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate.
What is the SMILES notation for methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate?
The canonical SMILES for methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate is CCC(C(=O)OC)c1ccc(C(O)CCCCC(F)(F)F)s1.
What is the InChIKey of methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate?
The InChIKey is DCKRYCDWYOQJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-3-10(14(20)21-2)12-7-8-13(22-12)11(19)6-4-5-9-15(16,17)18/h7-8,10-11,19H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate?
methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate has a molecular weight of 338.39 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(6,6,6-trifluoro-1-hydroxyhexyl)thiophen-2-yl]butanoate is sourced from PubChem (CID 150006655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).