3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid

C4H3F3O2 — CID 55302749

IUPAC3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid
SMILESO=C(O)C(CF)=C(F)F
InChIInChI=1S/C4H3F3O2/c5-1-2(3(6)7)4(8)9/h1H2,(H,8,9)
InChIKeyRXCLSHRNNSSHGP-UHFFFAOYSA-N
MW140.06 g/mol
LogP1.19
Rot. Bonds2

About 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid

3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid (PubChem CID 55302749) has the molecular formula C4H3F3O2 and a molecular weight of 140.06 g/mol. Its IUPAC name is 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid
PubChem CID55302749
Molecular FormulaC4H3F3O2
Molecular Weight140.06 g/mol
Exact Mass140.01
IUPAC Name3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid
SMILESO=C(O)C(CF)=C(F)F
InChIInChI=1S/C4H3F3O2/c5-1-2(3(6)7)4(8)9/h1H2,(H,8,9)
InChIKeyRXCLSHRNNSSHGP-UHFFFAOYSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.06
LogP ≤ 51.19
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 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid?
The IUPAC name of 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid (CID 55302749) is 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid.
What is the SMILES notation for 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid?
The canonical SMILES for 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid is O=C(O)C(CF)=C(F)F.
What is the InChIKey of 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid?
The InChIKey is RXCLSHRNNSSHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O2/c5-1-2(3(6)7)4(8)9/h1H2,(H,8,9).
What are the key properties of 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid?
3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid has a molecular weight of 140.06 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(fluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 55302749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).