2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid

C11H10F2O2 — CID 175582352

IUPAC2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid
SMILESCc1ccccc1C=CC(F)(F)C(=O)O
InChIInChI=1S/C11H10F2O2/c1-8-4-2-3-5-9(8)6-7-11(12,13)10(14)15/h2-7H,1H3,(H,14,15)
InChIKeyUMECRKMOHBRWFA-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.73
Rot. Bonds3

About 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid

2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid (PubChem CID 175582352) has the molecular formula C11H10F2O2 and a molecular weight of 212.19 g/mol. Its IUPAC name is 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid
PubChem CID175582352
Molecular FormulaC11H10F2O2
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Name2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid
SMILESCc1ccccc1C=CC(F)(F)C(=O)O
InChIInChI=1S/C11H10F2O2/c1-8-4-2-3-5-9(8)6-7-11(12,13)10(14)15/h2-7H,1H3,(H,14,15)
InChIKeyUMECRKMOHBRWFA-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid?
The IUPAC name of 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid (CID 175582352) is 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid.
What is the SMILES notation for 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid?
The canonical SMILES for 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid is Cc1ccccc1C=CC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid?
The InChIKey is UMECRKMOHBRWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2/c1-8-4-2-3-5-9(8)6-7-11(12,13)10(14)15/h2-7H,1H3,(H,14,15).
What are the key properties of 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid?
2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid has a molecular weight of 212.19 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 175582352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).