methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate

C12H23F2NO3 — CID 82005665

IUPACmethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)OCC(F)F)C(=O)OC
InChIInChI=1S/C12H23F2NO3/c1-5-6-15-12(3,11(16)17-4)7-9(2)18-8-10(13)14/h9-10,15H,5-8H2,1-4H3
InChIKeyKTSPJIFXLJYLSQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.98
Rot. Bonds9

About methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate

methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate (PubChem CID 82005665) has the molecular formula C12H23F2NO3 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate
PubChem CID82005665
Molecular FormulaC12H23F2NO3
Molecular Weight267.32 g/mol
Exact Mass267.16
IUPAC Namemethyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)OCC(F)F)C(=O)OC
InChIInChI=1S/C12H23F2NO3/c1-5-6-15-12(3,11(16)17-4)7-9(2)18-8-10(13)14/h9-10,15H,5-8H2,1-4H3
InChIKeyKTSPJIFXLJYLSQ-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate?
The IUPAC name of methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate (CID 82005665) is methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate.
What is the SMILES notation for methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate?
The canonical SMILES for methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate is CCCNC(C)(CC(C)OCC(F)F)C(=O)OC.
What is the InChIKey of methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate?
The InChIKey is KTSPJIFXLJYLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO3/c1-5-6-15-12(3,11(16)17-4)7-9(2)18-8-10(13)14/h9-10,15H,5-8H2,1-4H3.
What are the key properties of methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate?
methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate 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 methyl 4-(2,2-difluoroethoxy)-2-methyl-2-(propylamino)pentanoate is sourced from PubChem (CID 82005665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).