(E)-2,2-difluoro-4-phenylbut-3-enoic acid

C10H8F2O2 — CID 131235269

IUPAC(E)-2,2-difluoro-4-phenylbut-3-enoic acid
SMILESO=C(O)C(F)(F)/C=C/c1ccccc1
InChIInChI=1S/C10H8F2O2/c11-10(12,9(13)14)7-6-8-4-2-1-3-5-8/h1-7H,(H,13,14)/b7-6+
InChIKeyMAWGCXCJDVFPEN-VOTSOKGWSA-N
MW198.17 g/mol
LogP2.42
Rot. Bonds3

About (E)-2,2-difluoro-4-phenylbut-3-enoic acid

(E)-2,2-difluoro-4-phenylbut-3-enoic acid (PubChem CID 131235269) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is (E)-2,2-difluoro-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-2,2-difluoro-4-phenylbut-3-enoic acid
PubChem CID131235269
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(E)-2,2-difluoro-4-phenylbut-3-enoic acid
SMILESO=C(O)C(F)(F)/C=C/c1ccccc1
InChIInChI=1S/C10H8F2O2/c11-10(12,9(13)14)7-6-8-4-2-1-3-5-8/h1-7H,(H,13,14)/b7-6+
InChIKeyMAWGCXCJDVFPEN-VOTSOKGWSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2-difluoro-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-2,2-difluoro-4-phenylbut-3-enoic acid (CID 131235269) is (E)-2,2-difluoro-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-2,2-difluoro-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-2,2-difluoro-4-phenylbut-3-enoic acid is O=C(O)C(F)(F)/C=C/c1ccccc1.
What is the InChIKey of (E)-2,2-difluoro-4-phenylbut-3-enoic acid?
The InChIKey is MAWGCXCJDVFPEN-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H8F2O2/c11-10(12,9(13)14)7-6-8-4-2-1-3-5-8/h1-7H,(H,13,14)/b7-6+.
What are the key properties of (E)-2,2-difluoro-4-phenylbut-3-enoic acid?
(E)-2,2-difluoro-4-phenylbut-3-enoic acid has a molecular weight of 198.17 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-difluoro-4-phenylbut-3-enoic acid is sourced from PubChem (CID 131235269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).