ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate

C13H17F2NO2 — CID 164675222

IUPACethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)C(c1ccccc1)N(C)C
InChIInChI=1S/C13H17F2NO2/c1-4-18-12(17)13(14,15)11(16(2)3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3
InChIKeyMPRRVPKZCJIASW-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.49
Rot. Bonds5

About ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate

ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate (PubChem CID 164675222) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate
PubChem CID164675222
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)C(c1ccccc1)N(C)C
InChIInChI=1S/C13H17F2NO2/c1-4-18-12(17)13(14,15)11(16(2)3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3
InChIKeyMPRRVPKZCJIASW-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate?
The IUPAC name of ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate (CID 164675222) is ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate is CCOC(=O)C(F)(F)C(c1ccccc1)N(C)C.
What is the InChIKey of ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate?
The InChIKey is MPRRVPKZCJIASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-4-18-12(17)13(14,15)11(16(2)3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3.
What are the key properties of ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate?
ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate has a molecular weight of 257.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2,2-difluoro-3-phenylpropanoate is sourced from PubChem (CID 164675222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).