ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate

C14H25F2NO3 — CID 82007194

IUPACethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCOCC(F)F)NC1CC1
InChIInChI=1S/C14H25F2NO3/c1-3-20-13(18)14(2,17-11-6-7-11)8-4-5-9-19-10-12(15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyOGMRXYCJMRBXOH-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.51
Rot. Bonds11

About ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate

ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate (PubChem CID 82007194) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate
PubChem CID82007194
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Nameethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCOCC(F)F)NC1CC1
InChIInChI=1S/C14H25F2NO3/c1-3-20-13(18)14(2,17-11-6-7-11)8-4-5-9-19-10-12(15)16/h11-12,17H,3-10H2,1-2H3
InChIKeyOGMRXYCJMRBXOH-UHFFFAOYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.51
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 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate (CID 82007194) is ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate is CCOC(=O)C(C)(CCCCOCC(F)F)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate?
The InChIKey is OGMRXYCJMRBXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-3-20-13(18)14(2,17-11-6-7-11)8-4-5-9-19-10-12(15)16/h11-12,17H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate?
ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate has a molecular weight of 293.35 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-6-(2,2-difluoroethoxy)-2-methylhexanoate is sourced from PubChem (CID 82007194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).