(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid

C6H9F2NO3 — CID 106178212

IUPAC(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCC(F)(F)CO
InChIInChI=1S/C6H9F2NO3/c7-6(8,4-10)3-9-2-1-5(11)12/h1-2,9-10H,3-4H2,(H,11,12)/b2-1+
InChIKeyPOAUHVNHFLSKJO-OWOJBTEDSA-N
MW181.14 g/mol
LogP-0.20
Rot. Bonds5

About (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid

(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid (PubChem CID 106178212) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid
PubChem CID106178212
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCC(F)(F)CO
InChIInChI=1S/C6H9F2NO3/c7-6(8,4-10)3-9-2-1-5(11)12/h1-2,9-10H,3-4H2,(H,11,12)/b2-1+
InChIKeyPOAUHVNHFLSKJO-OWOJBTEDSA-N
XLogP-0.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,3,3-trifluoropropylamino)prop-2-enoic acid
CID 103250356
(E)-3-(2,2-difluoroethylamino)prop-2-enoic acid
CID 103260440
(E)-3-(4,4,4-trifluorobutylamino)prop-2-enoic acid
CID 103261927
(E)-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]prop-2-enoic acid
CID 105648000
(E)-3-[(3,3-difluoro-2-hydroxypropyl)amino]prop-2-enoic acid
CID 105648118
methyl (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoate
CID 106178186
(E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid
CID 106294360
(E)-3-(2,2,2-trifluoroethylamino)prop-2-enoic acid
CID 121601814
(E)-3-(3-hydroxypropylamino)prop-2-enoic acid
CID 103238214
(E)-3-[(3-hydroxy-2-methylpropyl)amino]prop-2-enoic acid
CID 103253890
(E)-3-[(3-hydroxy-2,2-dimethylpropyl)amino]prop-2-enoic acid
CID 103260390

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid (CID 106178212) is (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid is O=C(O)/C=C/NCC(F)(F)CO.
What is the InChIKey of (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid?
The InChIKey is POAUHVNHFLSKJO-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H9F2NO3/c7-6(8,4-10)3-9-2-1-5(11)12/h1-2,9-10H,3-4H2,(H,11,12)/b2-1+.
What are the key properties of (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid?
(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid has a molecular weight of 181.14 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid is sourced from PubChem (CID 106178212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).