ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate

C20H30FNO2 — CID 66993388

IUPACethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate
SMILESCCOC(=O)CCC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C20H30FNO2/c1-4-24-19(23)13-10-15-8-11-16(12-9-15)20(22(2)3)17-6-5-7-18(21)14-17/h5-7,14-16,20H,4,8-13H2,1-3H3
InChIKeyWHEMGEFEXSWABM-UHFFFAOYSA-N
MW335.46 g/mol
LogP4.58
Rot. Bonds7

About ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate

ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate (PubChem CID 66993388) has the molecular formula C20H30FNO2 and a molecular weight of 335.46 g/mol. Its IUPAC name is ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate
PubChem CID66993388
Molecular FormulaC20H30FNO2
Molecular Weight335.46 g/mol
Exact Mass335.23
IUPAC Nameethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate
SMILESCCOC(=O)CCC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C20H30FNO2/c1-4-24-19(23)13-10-15-8-11-16(12-9-15)20(22(2)3)17-6-5-7-18(21)14-17/h5-7,14-16,20H,4,8-13H2,1-3H3
InChIKeyWHEMGEFEXSWABM-UHFFFAOYSA-N
XLogP4.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate?
The IUPAC name of ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate (CID 66993388) is ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate is CCOC(=O)CCC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate?
The InChIKey is WHEMGEFEXSWABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO2/c1-4-24-19(23)13-10-15-8-11-16(12-9-15)20(22(2)3)17-6-5-7-18(21)14-17/h5-7,14-16,20H,4,8-13H2,1-3H3.
What are the key properties of ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate?
ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate has a molecular weight of 335.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]propanoate is sourced from PubChem (CID 66993388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).