3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid

C9H5F3O2 — CID 130173551

IUPAC3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cc(F)cc(F)c1
InChIInChI=1S/C9H5F3O2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-4H,(H,13,14)
InChIKeyKPRDIUJLXWXNCY-UHFFFAOYSA-N
MW202.13 g/mol
LogP2.36
Rot. Bonds2

About 3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid

3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid (PubChem CID 130173551) has the molecular formula C9H5F3O2 and a molecular weight of 202.13 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid
PubChem CID130173551
Molecular FormulaC9H5F3O2
Molecular Weight202.13 g/mol
Exact Mass202.02
IUPAC Name3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cc(F)cc(F)c1
InChIInChI=1S/C9H5F3O2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-4H,(H,13,14)
InChIKeyKPRDIUJLXWXNCY-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 52.36
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-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid (CID 130173551) is 3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid?
The InChIKey is KPRDIUJLXWXNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-4H,(H,13,14).
What are the key properties of 3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid?
3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid has a molecular weight of 202.13 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 130173551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).