ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate

C16H22FNO2 — CID 123175373

IUPACethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(CCN(C)C)c(F)cc1C
InChIInChI=1S/C16H22FNO2/c1-5-20-16(19)7-6-13-11-14(8-9-18(3)4)15(17)10-12(13)2/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyAAIMSCHBYSLBMA-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.81
Rot. Bonds6

About ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate

ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate (PubChem CID 123175373) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate
PubChem CID123175373
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Nameethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(CCN(C)C)c(F)cc1C
InChIInChI=1S/C16H22FNO2/c1-5-20-16(19)7-6-13-11-14(8-9-18(3)4)15(17)10-12(13)2/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyAAIMSCHBYSLBMA-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.81
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-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate (CID 123175373) is ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(CCN(C)C)c(F)cc1C.
What is the InChIKey of ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
The InChIKey is AAIMSCHBYSLBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-5-20-16(19)7-6-13-11-14(8-9-18(3)4)15(17)10-12(13)2/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate has a molecular weight of 279.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]prop-2-enoate is sourced from PubChem (CID 123175373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).