4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid

C10H6F6O3 — CID 2998630

IUPAC4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1
InChIInChI=1S/C10H6F6O3/c11-8(9(12,13)14)10(15,16)19-6-3-1-5(2-4-6)7(17)18/h1-4,8H,(H,17,18)
InChIKeyCITRBORWAIVSJU-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.26
Rot. Bonds4

About 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid

4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid (PubChem CID 2998630) has the molecular formula C10H6F6O3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid.

Molecular Properties

Compound Name4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
PubChem CID2998630
Molecular FormulaC10H6F6O3
Molecular Weight288.14 g/mol
Exact Mass288.02
IUPAC Name4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1
InChIInChI=1S/C10H6F6O3/c11-8(9(12,13)14)10(15,16)19-6-3-1-5(2-4-6)7(17)18/h1-4,8H,(H,17,18)
InChIKeyCITRBORWAIVSJU-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The IUPAC name of 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid (CID 2998630) is 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid.
What is the SMILES notation for 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The canonical SMILES for 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid is O=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The InChIKey is CITRBORWAIVSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O3/c11-8(9(12,13)14)10(15,16)19-6-3-1-5(2-4-6)7(17)18/h1-4,8H,(H,17,18).
What are the key properties of 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid has a molecular weight of 288.14 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid is sourced from PubChem (CID 2998630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).