butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate

C9H17F2NO3 — CID 106175952

IUPACbutyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate
SMILESCCCCOC(=O)CNCC(F)(F)CO
InChIInChI=1S/C9H17F2NO3/c1-2-3-4-15-8(14)5-12-6-9(10,11)7-13/h12-13H,2-7H2,1H3
InChIKeyNPCJHWCLYRWAKS-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.55
Rot. Bonds8

About butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate

butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate (PubChem CID 106175952) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate
PubChem CID106175952
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Namebutyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate
SMILESCCCCOC(=O)CNCC(F)(F)CO
InChIInChI=1S/C9H17F2NO3/c1-2-3-4-15-8(14)5-12-6-9(10,11)7-13/h12-13H,2-7H2,1H3
InChIKeyNPCJHWCLYRWAKS-UHFFFAOYSA-N
XLogP0.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(octylamino)acetate
CID 115567498
2-propoxyethyl 2-(2,2,2-trifluoroethylamino)acetate
CID 79258201
[(2-butoxy-2-oxoethyl)amino]methylphosphonic acid
CID 13208151
butyl 2-(methylamino)acetate;methane
CID 157477406
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
propyl 2-(butylamino)acetate
CID 118604269
butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate
CID 62879426
butyl 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]acetate
CID 104580235
butyl 2-(2-methoxypropylamino)acetate
CID 102698141
butyl 2-(2,2-dimethylhydrazinyl)acetate
CID 83014680
butyl 2-(2-cyclohexylethylamino)acetate
CID 54932803

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate?
The IUPAC name of butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate (CID 106175952) is butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate.
What is the SMILES notation for butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate?
The canonical SMILES for butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate is CCCCOC(=O)CNCC(F)(F)CO.
What is the InChIKey of butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate?
The InChIKey is NPCJHWCLYRWAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3/c1-2-3-4-15-8(14)5-12-6-9(10,11)7-13/h12-13H,2-7H2,1H3.
What are the key properties of butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate?
butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate has a molecular weight of 225.23 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate is sourced from PubChem (CID 106175952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).