ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate

C12H23F2NO3 — CID 82006119

IUPACethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(C)(CCOCC(F)F)NC(C)C
InChIInChI=1S/C12H23F2NO3/c1-5-18-11(16)12(4,15-9(2)3)6-7-17-8-10(13)14/h9-10,15H,5-8H2,1-4H3
InChIKeyACOBGZWDOZLPAW-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.98
Rot. Bonds9

About ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate

ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate (PubChem CID 82006119) has the molecular formula C12H23F2NO3 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate
PubChem CID82006119
Molecular FormulaC12H23F2NO3
Molecular Weight267.32 g/mol
Exact Mass267.16
IUPAC Nameethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(C)(CCOCC(F)F)NC(C)C
InChIInChI=1S/C12H23F2NO3/c1-5-18-11(16)12(4,15-9(2)3)6-7-17-8-10(13)14/h9-10,15H,5-8H2,1-4H3
InChIKeyACOBGZWDOZLPAW-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate (CID 82006119) is ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate is CCOC(=O)C(C)(CCOCC(F)F)NC(C)C.
What is the InChIKey of ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate?
The InChIKey is ACOBGZWDOZLPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO3/c1-5-18-11(16)12(4,15-9(2)3)6-7-17-8-10(13)14/h9-10,15H,5-8H2,1-4H3.
What are the key properties of ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate?
ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate has a molecular weight of 267.32 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 82006119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).