2-[4-(1,1-difluorobutyl)phenyl]propanoic acid

C13H16F2O2 — CID 116992162

IUPAC2-[4-(1,1-difluorobutyl)phenyl]propanoic acid
SMILESCCCC(F)(F)c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H16F2O2/c1-3-8-13(14,15)11-6-4-10(5-7-11)9(2)12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyZLADMFQIJALXDT-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.77
Rot. Bonds5

About 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid

2-[4-(1,1-difluorobutyl)phenyl]propanoic acid (PubChem CID 116992162) has the molecular formula C13H16F2O2 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluorobutyl)phenyl]propanoic acid
PubChem CID116992162
Molecular FormulaC13H16F2O2
Molecular Weight242.27 g/mol
Exact Mass242.11
IUPAC Name2-[4-(1,1-difluorobutyl)phenyl]propanoic acid
SMILESCCCC(F)(F)c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H16F2O2/c1-3-8-13(14,15)11-6-4-10(5-7-11)9(2)12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyZLADMFQIJALXDT-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-(1,1-difluorobutyl)phenyl]butanoic acid
CID 116992163
2-[4-(1,1-difluoroethyl)phenyl]propanoic acid
CID 84680228
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-(1,1-difluorobutyl)phenyl]acetic acid
CID 116992158
(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
CID 116992184
2-(4-propylphenyl)propanoic acid
CID 14880971
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]phenyl]propanoic acid
CID 15588665
(2S)-2-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]propanoic acid
CID 15941789
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid
CID 106294598
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid (CID 116992162) is 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid is CCCC(F)(F)c1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid?
The InChIKey is ZLADMFQIJALXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-8-13(14,15)11-6-4-10(5-7-11)9(2)12(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid?
2-[4-(1,1-difluorobutyl)phenyl]propanoic acid has a molecular weight of 242.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluorobutyl)phenyl]propanoic acid is sourced from PubChem (CID 116992162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).