3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid

C7H6F4O2 — CID 54189083

IUPAC3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid
SMILESO=C(O)C=CC1(F)CC(F)C1(F)F
InChIInChI=1S/C7H6F4O2/c8-4-3-6(9,7(4,10)11)2-1-5(12)13/h1-2,4H,3H2,(H,12,13)
InChIKeyPHFOVJKERFCUDG-UHFFFAOYSA-N
MW198.11 g/mol
LogP1.71
Rot. Bonds2

About 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid

3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid (PubChem CID 54189083) has the molecular formula C7H6F4O2 and a molecular weight of 198.11 g/mol. Its IUPAC name is 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid
PubChem CID54189083
Molecular FormulaC7H6F4O2
Molecular Weight198.11 g/mol
Exact Mass198.03
IUPAC Name3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid
SMILESO=C(O)C=CC1(F)CC(F)C1(F)F
InChIInChI=1S/C7H6F4O2/c8-4-3-6(9,7(4,10)11)2-1-5(12)13/h1-2,4H,3H2,(H,12,13)
InChIKeyPHFOVJKERFCUDG-UHFFFAOYSA-N
XLogP1.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid?
The IUPAC name of 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid (CID 54189083) is 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid.
What is the SMILES notation for 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid?
The canonical SMILES for 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid is O=C(O)C=CC1(F)CC(F)C1(F)F.
What is the InChIKey of 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid?
The InChIKey is PHFOVJKERFCUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4O2/c8-4-3-6(9,7(4,10)11)2-1-5(12)13/h1-2,4H,3H2,(H,12,13).
What are the key properties of 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid?
3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid has a molecular weight of 198.11 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2,3-tetrafluorocyclobutyl)prop-2-enoic acid is sourced from PubChem (CID 54189083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).