benzyl (2S)-2-(4-fluorophenyl)propanoate

C16H15FO2 — CID 132528820

IUPACbenzyl (2S)-2-(4-fluorophenyl)propanoate
SMILESC[C@H](C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FO2/c1-12(14-7-9-15(17)10-8-14)16(18)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyFMIRWPORALTJMB-LBPRGKRZSA-N
MW258.29 g/mol
LogP3.67
Rot. Bonds4

About benzyl (2S)-2-(4-fluorophenyl)propanoate

benzyl (2S)-2-(4-fluorophenyl)propanoate (PubChem CID 132528820) has the molecular formula C16H15FO2 and a molecular weight of 258.29 g/mol. Its IUPAC name is benzyl (2S)-2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(4-fluorophenyl)propanoate
PubChem CID132528820
Molecular FormulaC16H15FO2
Molecular Weight258.29 g/mol
Exact Mass258.11
IUPAC Namebenzyl (2S)-2-(4-fluorophenyl)propanoate
SMILESC[C@H](C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FO2/c1-12(14-7-9-15(17)10-8-14)16(18)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m0/s1
InChIKeyFMIRWPORALTJMB-LBPRGKRZSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(4-fluorophenyl)propanoate?
The IUPAC name of benzyl (2S)-2-(4-fluorophenyl)propanoate (CID 132528820) is benzyl (2S)-2-(4-fluorophenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-(4-fluorophenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-(4-fluorophenyl)propanoate is C[C@H](C(=O)OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of benzyl (2S)-2-(4-fluorophenyl)propanoate?
The InChIKey is FMIRWPORALTJMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15FO2/c1-12(14-7-9-15(17)10-8-14)16(18)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-(4-fluorophenyl)propanoate?
benzyl (2S)-2-(4-fluorophenyl)propanoate has a molecular weight of 258.29 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(4-fluorophenyl)propanoate is sourced from PubChem (CID 132528820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).