2-(2,2,3,3,3-pentafluoropropyl)benzoic acid

C10H7F5O2 — CID 71772649

IUPAC2-(2,2,3,3,3-pentafluoropropyl)benzoic acid
SMILESO=C(O)c1ccccc1CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F5O2/c11-9(12,10(13,14)15)5-6-3-1-2-4-7(6)8(16)17/h1-4H,5H2,(H,16,17)
InChIKeyMRRNMIHTFYLSOW-UHFFFAOYSA-N
MW254.15 g/mol
LogP3.12
Rot. Bonds3

About 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid

2-(2,2,3,3,3-pentafluoropropyl)benzoic acid (PubChem CID 71772649) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid.

Molecular Properties

Compound Name2-(2,2,3,3,3-pentafluoropropyl)benzoic acid
PubChem CID71772649
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Name2-(2,2,3,3,3-pentafluoropropyl)benzoic acid
SMILESO=C(O)c1ccccc1CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F5O2/c11-9(12,10(13,14)15)5-6-3-1-2-4-7(6)8(16)17/h1-4H,5H2,(H,16,17)
InChIKeyMRRNMIHTFYLSOW-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-2-methylpropyl)benzoic acid
CID 175240257
2-(2-methoxy-2-methylpropyl)benzoic acid
CID 117111489
2-ethylbenzoic acid;tungsten
CID 23518478
2-(3-fluoropropyl)benzoic acid
CID 83856062
2-prop-2-enylbenzoic acid
CID 2752991
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
2-(2-carboxy-2-phenylethyl)benzoic acid
CID 67665092
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[2-(2-hydroxyphenyl)-2-oxoethyl]benzoic acid
CID 10729737
2-(2-oxobutyl)benzoic acid
CID 12758327
methanediol;phthalic acid
CID 70525231
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
CID 104601719

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid?
The IUPAC name of 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid (CID 71772649) is 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid.
What is the SMILES notation for 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid?
The canonical SMILES for 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid is O=C(O)c1ccccc1CC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid?
The InChIKey is MRRNMIHTFYLSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c11-9(12,10(13,14)15)5-6-3-1-2-4-7(6)8(16)17/h1-4H,5H2,(H,16,17).
What are the key properties of 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid?
2-(2,2,3,3,3-pentafluoropropyl)benzoic acid has a molecular weight of 254.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,3-pentafluoropropyl)benzoic acid is sourced from PubChem (CID 71772649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).