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

C6H7F4NO2 — CID 106294360

IUPAC(E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCC(F)(F)C(F)F
InChIInChI=1S/C6H7F4NO2/c7-5(8)6(9,10)3-11-2-1-4(12)13/h1-2,5,11H,3H2,(H,12,13)/b2-1+
InChIKeyVQEFOWRQMFRCLG-OWOJBTEDSA-N
MW201.12 g/mol
LogP1.07
Rot. Bonds5

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

(E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid (PubChem CID 106294360) has the molecular formula C6H7F4NO2 and a molecular weight of 201.12 g/mol. Its IUPAC name is (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid
PubChem CID106294360
Molecular FormulaC6H7F4NO2
Molecular Weight201.12 g/mol
Exact Mass201.04
IUPAC Name(E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCC(F)(F)C(F)F
InChIInChI=1S/C6H7F4NO2/c7-5(8)6(9,10)3-11-2-1-4(12)13/h1-2,5,11H,3H2,(H,12,13)/b2-1+
InChIKeyVQEFOWRQMFRCLG-OWOJBTEDSA-N
XLogP1.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.12
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-difluoroethylamino)prop-2-enoic acid
CID 103260440
(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-(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-(2,2,2-trifluoroethylamino)prop-2-enoic acid
CID 121601814
(E)-3-(2-fluoroethylamino)prop-2-enoic acid
CID 130504682
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
CID 131242265

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid (CID 106294360) is (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid is O=C(O)/C=C/NCC(F)(F)C(F)F.
What is the InChIKey of (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid?
The InChIKey is VQEFOWRQMFRCLG-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H7F4NO2/c7-5(8)6(9,10)3-11-2-1-4(12)13/h1-2,5,11H,3H2,(H,12,13)/b2-1+.
What are the key properties of (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid?
(E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid has a molecular weight of 201.12 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid is sourced from PubChem (CID 106294360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).