ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate

C16H18ClFO3 — CID 67129732

IUPACethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CCCC(=O)[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C16H18ClFO3/c1-2-21-15(20)8-10-4-3-5-14(19)16(10)12-7-6-11(17)9-13(12)18/h6-7,9-10,16H,2-5,8H2,1H3/t10-,16+/m0/s1
InChIKeyVVCCTAHMRBKNBW-MGPLVRAMSA-N
MW312.77 g/mol
LogP3.89
Rot. Bonds4

About ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate

ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate (PubChem CID 67129732) has the molecular formula C16H18ClFO3 and a molecular weight of 312.77 g/mol. Its IUPAC name is ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate
PubChem CID67129732
Molecular FormulaC16H18ClFO3
Molecular Weight312.77 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CCCC(=O)[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C16H18ClFO3/c1-2-21-15(20)8-10-4-3-5-14(19)16(10)12-7-6-11(17)9-13(12)18/h6-7,9-10,16H,2-5,8H2,1H3/t10-,16+/m0/s1
InChIKeyVVCCTAHMRBKNBW-MGPLVRAMSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate (CID 67129732) is ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate is CCOC(=O)C[C@@H]1CCCC(=O)[C@H]1c1ccc(Cl)cc1F.
What is the InChIKey of ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate?
The InChIKey is VVCCTAHMRBKNBW-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H18ClFO3/c1-2-21-15(20)8-10-4-3-5-14(19)16(10)12-7-6-11(17)9-13(12)18/h6-7,9-10,16H,2-5,8H2,1H3/t10-,16+/m0/s1.
What are the key properties of ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate?
ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate has a molecular weight of 312.77 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate is sourced from PubChem (CID 67129732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).