cyclohexyl (2S)-2-fluoro-3-phenylpropanoate

C15H18FO2+ — CID 166441227

IUPACcyclohexyl (2S)-2-fluoro-3-phenylpropanoate
SMILESO=C(OC1CC[CH+]CC1)[C@@H](F)Cc1ccccc1
InChIInChI=1S/C15H18FO2/c16-14(11-12-7-3-1-4-8-12)15(17)18-13-9-5-2-6-10-13/h1-4,7-8,13-14H,5-6,9-11H2/q+1/t14-/m0/s1
InChIKeyCQJYJDLTSYEMQQ-AWEZNQCLSA-N
MW249.31 g/mol
LogP3.26
Rot. Bonds4

About cyclohexyl (2S)-2-fluoro-3-phenylpropanoate

cyclohexyl (2S)-2-fluoro-3-phenylpropanoate (PubChem CID 166441227) has the molecular formula C15H18FO2+ and a molecular weight of 249.31 g/mol. Its IUPAC name is cyclohexyl (2S)-2-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-fluoro-3-phenylpropanoate
PubChem CID166441227
Molecular FormulaC15H18FO2+
Molecular Weight249.31 g/mol
Exact Mass249.13
IUPAC Namecyclohexyl (2S)-2-fluoro-3-phenylpropanoate
SMILESO=C(OC1CC[CH+]CC1)[C@@H](F)Cc1ccccc1
InChIInChI=1S/C15H18FO2/c16-14(11-12-7-3-1-4-8-12)15(17)18-13-9-5-2-6-10-13/h1-4,7-8,13-14H,5-6,9-11H2/q+1/t14-/m0/s1
InChIKeyCQJYJDLTSYEMQQ-AWEZNQCLSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-fluoro-3-phenylpropanoate?
The IUPAC name of cyclohexyl (2S)-2-fluoro-3-phenylpropanoate (CID 166441227) is cyclohexyl (2S)-2-fluoro-3-phenylpropanoate.
What is the SMILES notation for cyclohexyl (2S)-2-fluoro-3-phenylpropanoate?
The canonical SMILES for cyclohexyl (2S)-2-fluoro-3-phenylpropanoate is O=C(OC1CC[CH+]CC1)[C@@H](F)Cc1ccccc1.
What is the InChIKey of cyclohexyl (2S)-2-fluoro-3-phenylpropanoate?
The InChIKey is CQJYJDLTSYEMQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18FO2/c16-14(11-12-7-3-1-4-8-12)15(17)18-13-9-5-2-6-10-13/h1-4,7-8,13-14H,5-6,9-11H2/q+1/t14-/m0/s1.
What are the key properties of cyclohexyl (2S)-2-fluoro-3-phenylpropanoate?
cyclohexyl (2S)-2-fluoro-3-phenylpropanoate has a molecular weight of 249.31 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-fluoro-3-phenylpropanoate is sourced from PubChem (CID 166441227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).