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

C13H6F12O4 — CID 162396628

IUPAC2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H6F12O4/c14-8(10(16,17)18)12(22,23)28-4-1-2-5(7(26)27)6(3-4)29-13(24,25)9(15)11(19,20)21/h1-3,8-9H,(H,26,27)
InChIKeyZIHRLPWPVLLQDV-UHFFFAOYSA-N
MW454.16 g/mol
LogP5.13
Rot. Bonds7

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

2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid (PubChem CID 162396628) has the molecular formula C13H6F12O4 and a molecular weight of 454.16 g/mol. Its IUPAC name is 2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid.

Molecular Properties

Compound Name2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
PubChem CID162396628
Molecular FormulaC13H6F12O4
Molecular Weight454.16 g/mol
Exact Mass454.01
IUPAC Name2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H6F12O4/c14-8(10(16,17)18)12(22,23)28-4-1-2-5(7(26)27)6(3-4)29-13(24,25)9(15)11(19,20)21/h1-3,8-9H,(H,26,27)
InChIKeyZIHRLPWPVLLQDV-UHFFFAOYSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.16
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1,2,3,3,3-hexafluoropropoxy)-2-hydroxybenzoic acid
CID 22971768
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride
CID 20530643
3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 56623025
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
2-(trifluoromethoxy)-4-tri(propan-2-yl)silyloxybenzoic acid
CID 142396089
2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 139617721
[2-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-phenylmethanone
CID 19821213
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxybenzoyl chloride
CID 154248299
2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 23090775
1-(1,1,2,3,3,3-hexafluoropropoxy)-3-methylbenzene
CID 152766839

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The IUPAC name of 2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid (CID 162396628) is 2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid.
What is the SMILES notation for 2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The canonical SMILES for 2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid is O=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1OC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The InChIKey is ZIHRLPWPVLLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F12O4/c14-8(10(16,17)18)12(22,23)28-4-1-2-5(7(26)27)6(3-4)29-13(24,25)9(15)11(19,20)21/h1-3,8-9H,(H,26,27).
What are the key properties of 2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid has a molecular weight of 454.16 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid is sourced from PubChem (CID 162396628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).