ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate

C15H21F2NO3 — CID 62784331

IUPACethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCOc1cc(F)cc(F)c1)C(=O)OCC
InChIInChI=1S/C15H21F2NO3/c1-4-18-15(3,14(19)20-5-2)6-7-21-13-9-11(16)8-12(17)10-13/h8-10,18H,4-7H2,1-3H3
InChIKeyDKQDKWUJRVWBPE-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.66
Rot. Bonds8

About ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate

ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate (PubChem CID 62784331) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate
PubChem CID62784331
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Nameethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCOc1cc(F)cc(F)c1)C(=O)OCC
InChIInChI=1S/C15H21F2NO3/c1-4-18-15(3,14(19)20-5-2)6-7-21-13-9-11(16)8-12(17)10-13/h8-10,18H,4-7H2,1-3H3
InChIKeyDKQDKWUJRVWBPE-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate?
The IUPAC name of ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate (CID 62784331) is ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate.
What is the SMILES notation for ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate?
The canonical SMILES for ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate is CCNC(C)(CCOc1cc(F)cc(F)c1)C(=O)OCC.
What is the InChIKey of ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate?
The InChIKey is DKQDKWUJRVWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-4-18-15(3,14(19)20-5-2)6-7-21-13-9-11(16)8-12(17)10-13/h8-10,18H,4-7H2,1-3H3.
What are the key properties of ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate?
ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate has a molecular weight of 301.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate is sourced from PubChem (CID 62784331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).