[(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate

C17H20F3NO3 — CID 139048686

IUPAC[(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate
SMILESCC(=O)O[C@H](CCC(F)(F)F)c1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C17H20F3NO3/c1-12(22)24-15(8-9-17(18,19)20)13-6-2-3-7-14(13)16(23)21-10-4-5-11-21/h2-3,6-7,15H,4-5,8-11H2,1H3/t15-/m1/s1
InChIKeyVOCDYSZFXWXTED-OAHLLOKOSA-N
MW343.34 g/mol
LogP3.87
Rot. Bonds5

About [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate

[(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate (PubChem CID 139048686) has the molecular formula C17H20F3NO3 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate.

Molecular Properties

Compound Name[(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate
PubChem CID139048686
Molecular FormulaC17H20F3NO3
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name[(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate
SMILESCC(=O)O[C@H](CCC(F)(F)F)c1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C17H20F3NO3/c1-12(22)24-15(8-9-17(18,19)20)13-6-2-3-7-14(13)16(23)21-10-4-5-11-21/h2-3,6-7,15H,4-5,8-11H2,1H3/t15-/m1/s1
InChIKeyVOCDYSZFXWXTED-OAHLLOKOSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate?
The IUPAC name of [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate (CID 139048686) is [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate.
What is the SMILES notation for [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate?
The canonical SMILES for [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate is CC(=O)O[C@H](CCC(F)(F)F)c1ccccc1C(=O)N1CCCC1.
What is the InChIKey of [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate?
The InChIKey is VOCDYSZFXWXTED-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-12(22)24-15(8-9-17(18,19)20)13-6-2-3-7-14(13)16(23)21-10-4-5-11-21/h2-3,6-7,15H,4-5,8-11H2,1H3/t15-/m1/s1.
What are the key properties of [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate?
[(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate has a molecular weight of 343.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4,4,4-trifluoro-1-[2-(pyrrolidine-1-carbonyl)phenyl]butyl] acetate is sourced from PubChem (CID 139048686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).