[(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate

C12H13FO2 — CID 3011500

IUPAC[(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@]1(F)c1ccccc1
InChIInChI=1S/C12H13FO2/c1-9(14)15-8-11-7-12(11,13)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyVUAFPXHOMLIGFL-RYUDHWBXSA-N
MW208.23 g/mol
LogP2.43
Rot. Bonds3

About [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate

[(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate (PubChem CID 3011500) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate
PubChem CID3011500
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name[(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@]1(F)c1ccccc1
InChIInChI=1S/C12H13FO2/c1-9(14)15-8-11-7-12(11,13)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyVUAFPXHOMLIGFL-RYUDHWBXSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylethyl propionate
CID 31225
2-Phenylethyl Acetate
CID 7654
Phenylethyl 2-methylbutyrate
CID 520148
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792
3-Phenylpropyl acetate
CID 31226
3-Phenylpropyl propanoate
CID 61052
3-Phenylpropyl isovalerate
CID 62578
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
2-Methyl-4-phenyl-2-butyl acetate
CID 7633
1,1-Dimethyl-3-phenylpropyl isobutyrate
CID 61446

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate?
The IUPAC name of [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate (CID 3011500) is [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate.
What is the SMILES notation for [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate?
The canonical SMILES for [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate is CC(=O)OC[C@@H]1C[C@]1(F)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate?
The InChIKey is VUAFPXHOMLIGFL-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H13FO2/c1-9(14)15-8-11-7-12(11,13)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate?
[(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate has a molecular weight of 208.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-fluoro-2-phenylcyclopropyl]methyl acetate is sourced from PubChem (CID 3011500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).