methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate

C7H11F2NO3 — CID 106178186

IUPACmethyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(F)(F)CO
InChIInChI=1S/C7H11F2NO3/c1-13-6(12)2-3-10-4-7(8,9)5-11/h2-3,10-11H,4-5H2,1H3/b3-2+
InChIKeyFUZNEPFZTOOTNP-NSCUHMNNSA-N
MW195.16 g/mol
LogP-0.11
Rot. Bonds5

About methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate

methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate (PubChem CID 106178186) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate
PubChem CID106178186
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Namemethyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(F)(F)CO
InChIInChI=1S/C7H11F2NO3/c1-13-6(12)2-3-10-4-7(8,9)5-11/h2-3,10-11H,4-5H2,1H3/b3-2+
InChIKeyFUZNEPFZTOOTNP-NSCUHMNNSA-N
XLogP-0.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate
CID 103235323
methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate
CID 103250351
methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate
CID 103260435
methyl (E)-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]prop-2-enoate
CID 105647937
methyl (E)-3-[(3,3-difluoro-2-hydroxypropyl)amino]prop-2-enoate
CID 105648030
(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid
CID 106178212
methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate
CID 106294338
methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate
CID 103238209
methyl (E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoate
CID 103253885
methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate
CID 103254183
methyl (E)-3-[(3-hydroxy-2,2-dimethylpropyl)amino]prop-2-enoate
CID 103260385
methyl (E)-3-(4-hydroxybutan-2-ylamino)prop-2-enoate
CID 103262241

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate (CID 106178186) is methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate is COC(=O)/C=C/NCC(F)(F)CO.
What is the InChIKey of methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate?
The InChIKey is FUZNEPFZTOOTNP-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-13-6(12)2-3-10-4-7(8,9)5-11/h2-3,10-11H,4-5H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate?
methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate has a molecular weight of 195.16 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate is sourced from PubChem (CID 106178186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).