4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid

C11H10F4O3 — CID 890262

IUPAC4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H10F4O3/c12-10(13)11(14,15)6-18-5-7-1-3-8(4-2-7)9(16)17/h1-4,10H,5-6H2,(H,16,17)
InChIKeyWBQDFRPLOUVDKJ-UHFFFAOYSA-N
MW266.19 g/mol
LogP2.80
Rot. Bonds6

About 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid

4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid (PubChem CID 890262) has the molecular formula C11H10F4O3 and a molecular weight of 266.19 g/mol. Its IUPAC name is 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
PubChem CID890262
Molecular FormulaC11H10F4O3
Molecular Weight266.19 g/mol
Exact Mass266.06
IUPAC Name4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H10F4O3/c12-10(13)11(14,15)6-18-5-7-1-3-8(4-2-7)9(16)17/h1-4,10H,5-6H2,(H,16,17)
InChIKeyWBQDFRPLOUVDKJ-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide
CID 29004868
4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 43128658
[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanamine
CID 43128661
4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid
CID 43532345
3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 102765437
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011
1-(4-ethylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 43800999
4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid
CID 172841367
N-[2-[4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]ethyl]propan-2-amine
CID 105349604
4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 91641393
4-(2-oxoethoxymethyl)benzoic acid
CID 23344103
4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162307601

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid?
The IUPAC name of 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid (CID 890262) is 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid.
What is the SMILES notation for 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid?
The canonical SMILES for 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid is O=C(O)c1ccc(COCC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid?
The InChIKey is WBQDFRPLOUVDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O3/c12-10(13)11(14,15)6-18-5-7-1-3-8(4-2-7)9(16)17/h1-4,10H,5-6H2,(H,16,17).
What are the key properties of 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid?
4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid has a molecular weight of 266.19 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid is sourced from PubChem (CID 890262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).