tert-butyl 3,3-difluoro-4-(methylamino)butanoate

C9H17F2NO2 — CID 91187636

IUPACtert-butyl 3,3-difluoro-4-(methylamino)butanoate
SMILESCNCC(F)(F)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17F2NO2/c1-8(2,3)14-7(13)5-9(10,11)6-12-4/h12H,5-6H2,1-4H3
InChIKeyAQAGBZVQPYZBEY-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.57
Rot. Bonds4

About tert-butyl 3,3-difluoro-4-(methylamino)butanoate

tert-butyl 3,3-difluoro-4-(methylamino)butanoate (PubChem CID 91187636) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(methylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(methylamino)butanoate
PubChem CID91187636
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Nametert-butyl 3,3-difluoro-4-(methylamino)butanoate
SMILESCNCC(F)(F)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17F2NO2/c1-8(2,3)14-7(13)5-9(10,11)6-12-4/h12H,5-6H2,1-4H3
InChIKeyAQAGBZVQPYZBEY-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-(methylamino)butanoate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(methylamino)butanoate (CID 91187636) is tert-butyl 3,3-difluoro-4-(methylamino)butanoate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(methylamino)butanoate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(methylamino)butanoate is CNCC(F)(F)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(methylamino)butanoate?
The InChIKey is AQAGBZVQPYZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-8(2,3)14-7(13)5-9(10,11)6-12-4/h12H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(methylamino)butanoate?
tert-butyl 3,3-difluoro-4-(methylamino)butanoate has a molecular weight of 209.24 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(methylamino)butanoate is sourced from PubChem (CID 91187636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).