4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate

C17H23F3O4 — CID 178047742

IUPAC4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate
SMILESCCC(C)CCCOC(=O)[C@@](OC)(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H23F3O4/c1-4-13(2)9-8-12-23-15(21)16(22-3,24-17(18,19)20)14-10-6-5-7-11-14/h5-7,10-11,13H,4,8-9,12H2,1-3H3/t13?,16-/m0/s1
InChIKeyGIQWVZXUSKRPCS-VYIIXAMBSA-N
MW348.36 g/mol
LogP4.39
Rot. Bonds9

About 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate

4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate (PubChem CID 178047742) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate.

Molecular Properties

Compound Name4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate
PubChem CID178047742
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate
SMILESCCC(C)CCCOC(=O)[C@@](OC)(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H23F3O4/c1-4-13(2)9-8-12-23-15(21)16(22-3,24-17(18,19)20)14-10-6-5-7-11-14/h5-7,10-11,13H,4,8-9,12H2,1-3H3/t13?,16-/m0/s1
InChIKeyGIQWVZXUSKRPCS-VYIIXAMBSA-N
XLogP4.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate 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 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate?
The IUPAC name of 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate (CID 178047742) is 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate.
What is the SMILES notation for 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate?
The canonical SMILES for 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate is CCC(C)CCCOC(=O)[C@@](OC)(OC(F)(F)F)c1ccccc1.
What is the InChIKey of 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate?
The InChIKey is GIQWVZXUSKRPCS-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-4-13(2)9-8-12-23-15(21)16(22-3,24-17(18,19)20)14-10-6-5-7-11-14/h5-7,10-11,13H,4,8-9,12H2,1-3H3/t13?,16-/m0/s1.
What are the key properties of 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate?
4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate has a molecular weight of 348.36 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexyl (2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetate is sourced from PubChem (CID 178047742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).