ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate

C14H17F2NO3 — CID 162575827

IUPACethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1=CCC(C)C=C(C(C)=O)/C=N\1
InChIInChI=1S/C14H17F2NO3/c1-4-20-13(19)14(15,16)12-6-5-9(2)7-11(8-17-12)10(3)18/h6-9H,4-5H2,1-3H3/b11-7?,12-6?,17-8-
InChIKeyVTOTURIDDQECGJ-SFRDFGFMSA-N
MW285.29 g/mol
LogP2.69
Rot. Bonds4

About ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate

ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate (PubChem CID 162575827) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate
PubChem CID162575827
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Nameethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C1=CCC(C)C=C(C(C)=O)/C=N\1
InChIInChI=1S/C14H17F2NO3/c1-4-20-13(19)14(15,16)12-6-5-9(2)7-11(8-17-12)10(3)18/h6-9H,4-5H2,1-3H3/b11-7?,12-6?,17-8-
InChIKeyVTOTURIDDQECGJ-SFRDFGFMSA-N
XLogP2.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 58543748
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
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ethyl 2-(5-bromo-4-methylpyrimidin-2-yl)-2,2-difluoroacetate
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ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 123404809
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ethyl 2,2-difluoro-2-(1-hydroxycyclobutyl)acetate
CID 62396584
diethyl 2,2-ditert-butylpropanedioate
CID 141391919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate (CID 162575827) is ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)C1=CCC(C)C=C(C(C)=O)/C=N\1.
What is the InChIKey of ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate?
The InChIKey is VTOTURIDDQECGJ-SFRDFGFMSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-4-20-13(19)14(15,16)12-6-5-9(2)7-11(8-17-12)10(3)18/h6-9H,4-5H2,1-3H3/b11-7?,12-6?,17-8-.
What are the key properties of ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate?
ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate has a molecular weight of 285.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate is sourced from PubChem (CID 162575827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).