ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate

C16H21FO2 — CID 141004474

IUPACethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate
SMILESC=Cc1ccc(C(C)CC(CF)C(=O)OCC)cc1
InChIInChI=1S/C16H21FO2/c1-4-13-6-8-14(9-7-13)12(3)10-15(11-17)16(18)19-5-2/h4,6-9,12,15H,1,5,10-11H2,2-3H3
InChIKeySSJMASHXBOQNFB-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.97
Rot. Bonds7

About ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate

ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate (PubChem CID 141004474) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate
PubChem CID141004474
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Nameethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate
SMILESC=Cc1ccc(C(C)CC(CF)C(=O)OCC)cc1
InChIInChI=1S/C16H21FO2/c1-4-13-6-8-14(9-7-13)12(3)10-15(11-17)16(18)19-5-2/h4,6-9,12,15H,1,5,10-11H2,2-3H3
InChIKeySSJMASHXBOQNFB-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 91021086
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butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane
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ethyl 2-(4-butan-2-ylphenyl)butanoate
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4-(4-ethenylphenyl)pentan-1-amine
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ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate
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ethyl 4-methyl-6-phenylheptanoate
CID 158915322
1-(4-ethenylphenyl)propan-1-ol
CID 57179237
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl (3S)-3-(4-bromophenyl)butanoate
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ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate?
The IUPAC name of ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate (CID 141004474) is ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate.
What is the SMILES notation for ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate?
The canonical SMILES for ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate is C=Cc1ccc(C(C)CC(CF)C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate?
The InChIKey is SSJMASHXBOQNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2/c1-4-13-6-8-14(9-7-13)12(3)10-15(11-17)16(18)19-5-2/h4,6-9,12,15H,1,5,10-11H2,2-3H3.
What are the key properties of ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate?
ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate has a molecular weight of 264.34 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate is sourced from PubChem (CID 141004474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).