ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate

C15H21F2NO3 — CID 63038197

IUPACethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCOc1cccc(F)c1F)NC
InChIInChI=1S/C15H21F2NO3/c1-4-20-14(19)15(2,18-3)9-6-10-21-12-8-5-7-11(16)13(12)17/h5,7-8,18H,4,6,9-10H2,1-3H3
InChIKeyHSMQQCYCXVSXIA-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.66
Rot. Bonds8

About ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate

ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate (PubChem CID 63038197) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate
PubChem CID63038197
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Nameethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CCCOc1cccc(F)c1F)NC
InChIInChI=1S/C15H21F2NO3/c1-4-20-14(19)15(2,18-3)9-6-10-21-12-8-5-7-11(16)13(12)17/h5,7-8,18H,4,6,9-10H2,1-3H3
InChIKeyHSMQQCYCXVSXIA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-fluoro-3-methylphenoxy)-2-methyl-2-(methylamino)hexanamide
CID 107660513
methyl 6-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)hexanoate
CID 81265264
ethyl 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(methylamino)pentanoate
CID 107660538
4-(2,3-difluorophenoxy)butanehydrazide
CID 63568959
ethyl 2-amino-5-(2,5-difluorophenoxy)-2-methylpentanoate
CID 63269809
5-(2,3-difluorophenoxy)pentanehydrazide
CID 63569509
ethyl 2-amino-3-(2,3-difluorophenoxy)propanoate
CID 55144001
1-[7-(2,3-difluorophenoxy)heptoxy]-2,3-difluorobenzene
CID 71446254
2-(cyclopropylamino)-5-(2,3-difluorophenoxy)-2-methylpentan-1-ol
CID 64809326
methyl 5-[2-(2-hydroxyethyl)phenoxy]-2-methyl-2-(methylamino)pentanoate
CID 107714016
1-dodecoxy-2,3-difluorobenzene
CID 15854521
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate (CID 63038197) is ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CCCOc1cccc(F)c1F)NC.
What is the InChIKey of ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate?
The InChIKey is HSMQQCYCXVSXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-4-20-14(19)15(2,18-3)9-6-10-21-12-8-5-7-11(16)13(12)17/h5,7-8,18H,4,6,9-10H2,1-3H3.
What are the key properties of ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate?
ethyl 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate 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 5-(2,3-difluorophenoxy)-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 63038197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).