(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate

C10H7F5O2 — CID 532724

IUPAC(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCc1cccc(OC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H7F5O2/c1-6-3-2-4-7(5-6)17-8(16)9(11,12)10(13,14)15/h2-5H,1H3
InChIKeyVCFKKISUOVMLFT-UHFFFAOYSA-N
MW254.15 g/mol
LogP3.10
Rot. Bonds2

About (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate

(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 532724) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID532724
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Name(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCc1cccc(OC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H7F5O2/c1-6-3-2-4-7(5-6)17-8(16)9(11,12)10(13,14)15/h2-5H,1H3
InChIKeyVCFKKISUOVMLFT-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710793
(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559
bis(3-methylphenyl) pentanedioate
CID 70246036
(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71672411
[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91745219
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 139998257
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
N-(3-methylphenoxy)acetamide
CID 102440503
(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
CID 110670400

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate (CID 532724) is (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate is Cc1cccc(OC(=O)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is VCFKKISUOVMLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c1-6-3-2-4-7(5-6)17-8(16)9(11,12)10(13,14)15/h2-5H,1H3.
What are the key properties of (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate?
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 254.15 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 532724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).