ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate

C20H28FNO2 — CID 66993594

IUPACethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate
SMILESCCOC(=O)C=CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C20H28FNO2/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/h5-7,10,13-16,20H,4,8-9,11-12H2,1-3H3
InChIKeyCBSLWQWBLNFRLS-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.35
Rot. Bonds6

About ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate

ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate (PubChem CID 66993594) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate
PubChem CID66993594
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC Nameethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate
SMILESCCOC(=O)C=CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C20H28FNO2/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/h5-7,10,13-16,20H,4,8-9,11-12H2,1-3H3
InChIKeyCBSLWQWBLNFRLS-UHFFFAOYSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate (CID 66993594) is ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate is CCOC(=O)C=CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate?
The InChIKey is CBSLWQWBLNFRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO2/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/h5-7,10,13-16,20H,4,8-9,11-12H2,1-3H3.
What are the key properties of ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate?
ethyl 3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate has a molecular weight of 333.45 g/mol, XLogP of 4.35, 6 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]prop-2-enoate is sourced from PubChem (CID 66993594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).