(E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid

C7H7F4NO2 — CID 131235515

IUPAC(E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C7H7F4NO2/c8-6(9)3-12(2-1-5(13)14)4-7(6,10)11/h1-2H,3-4H2,(H,13,14)/b2-1+
InChIKeyULTLOPVRFBCREH-OWOJBTEDSA-N
MW213.13 g/mol
LogP1.17
Rot. Bonds2

About (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid

(E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 131235515) has the molecular formula C7H7F4NO2 and a molecular weight of 213.13 g/mol. Its IUPAC name is (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid
PubChem CID131235515
Molecular FormulaC7H7F4NO2
Molecular Weight213.13 g/mol
Exact Mass213.04
IUPAC Name(E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C7H7F4NO2/c8-6(9)3-12(2-1-5(13)14)4-7(6,10)11/h1-2H,3-4H2,(H,13,14)/b2-1+
InChIKeyULTLOPVRFBCREH-OWOJBTEDSA-N
XLogP1.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.13
LogP ≤ 51.17
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid (CID 131235515) is (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid is O=C(O)/C=C/N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is ULTLOPVRFBCREH-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H7F4NO2/c8-6(9)3-12(2-1-5(13)14)4-7(6,10)11/h1-2H,3-4H2,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid?
(E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 213.13 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 131235515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).