(E)-3-(2,2-difluoroethylamino)prop-2-enoic acid

C5H7F2NO2 — CID 103260440

IUPAC(E)-3-(2,2-difluoroethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCC(F)F
InChIInChI=1S/C5H7F2NO2/c6-4(7)3-8-2-1-5(9)10/h1-2,4,8H,3H2,(H,9,10)/b2-1+
InChIKeyHRJOAXMSLGKQDJ-OWOJBTEDSA-N
MW151.11 g/mol
LogP0.44
Rot. Bonds4

About (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid

(E)-3-(2,2-difluoroethylamino)prop-2-enoic acid (PubChem CID 103260440) has the molecular formula C5H7F2NO2 and a molecular weight of 151.11 g/mol. Its IUPAC name is (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,2-difluoroethylamino)prop-2-enoic acid
PubChem CID103260440
Molecular FormulaC5H7F2NO2
Molecular Weight151.11 g/mol
Exact Mass151.04
IUPAC Name(E)-3-(2,2-difluoroethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCC(F)F
InChIInChI=1S/C5H7F2NO2/c6-4(7)3-8-2-1-5(9)10/h1-2,4,8H,3H2,(H,9,10)/b2-1+
InChIKeyHRJOAXMSLGKQDJ-OWOJBTEDSA-N
XLogP0.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.11
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(methylamino)prop-2-enoic acid
CID 10192559
3-[(2,2,2-Trifluoroacetyl)amino]prop-2-enoic acid
CID 88099271
(E)-3-(3,3,3-trifluoropropylamino)prop-2-enoic acid
CID 103250356
(E)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]prop-2-enoic acid
CID 103251715
(E)-3-(4,4,4-trifluorobutylamino)prop-2-enoic acid
CID 103261927
(E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid
CID 103262041
(E)-3-[2-(2,2-difluoroethoxy)ethylamino]prop-2-enoic acid
CID 105917383
(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid
CID 105942342
(E)-3-[(2,2-difluoro-3-hydroxypropyl)amino]prop-2-enoic acid
CID 106178212
(E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid
CID 106215297
(E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid
CID 106294360
(E)-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enoic acid
CID 106430086

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid (CID 103260440) is (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid is O=C(O)/C=C/NCC(F)F.
What is the InChIKey of (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid?
The InChIKey is HRJOAXMSLGKQDJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H7F2NO2/c6-4(7)3-8-2-1-5(9)10/h1-2,4,8H,3H2,(H,9,10)/b2-1+.
What are the key properties of (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid?
(E)-3-(2,2-difluoroethylamino)prop-2-enoic acid has a molecular weight of 151.11 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-difluoroethylamino)prop-2-enoic acid is sourced from PubChem (CID 103260440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).