4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid

C21H18F6O4 — CID 129167026

IUPAC4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(C(c2cc(C)c(C(=O)O)c(C)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1C(=O)O
InChIInChI=1S/C21H18F6O4/c1-9-5-13(6-10(2)15(9)17(28)29)19(20(22,23)24,21(25,26)27)14-7-11(3)16(18(30)31)12(4)8-14/h5-8H,1-4H3,(H,28,29)(H,30,31)
InChIKeyHUKUVNWUFABHCO-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.73
Rot. Bonds4

About 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid

4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid (PubChem CID 129167026) has the molecular formula C21H18F6O4 and a molecular weight of 448.36 g/mol. Its IUPAC name is 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
PubChem CID129167026
Molecular FormulaC21H18F6O4
Molecular Weight448.36 g/mol
Exact Mass448.11
IUPAC Name4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
SMILESCc1cc(C(c2cc(C)c(C(=O)O)c(C)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1C(=O)O
InChIInChI=1S/C21H18F6O4/c1-9-5-13(6-10(2)15(9)17(28)29)19(20(22,23)24,21(25,26)27)14-7-11(3)16(18(30)31)12(4)8-14/h5-8H,1-4H3,(H,28,29)(H,30,31)
InChIKeyHUKUVNWUFABHCO-UHFFFAOYSA-N
XLogP5.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid (CID 129167026) is 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid is Cc1cc(C(c2cc(C)c(C(=O)O)c(C)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1C(=O)O.
What is the InChIKey of 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid?
The InChIKey is HUKUVNWUFABHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O4/c1-9-5-13(6-10(2)15(9)17(28)29)19(20(22,23)24,21(25,26)27)14-7-11(3)16(18(30)31)12(4)8-14/h5-8H,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid?
4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid has a molecular weight of 448.36 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 129167026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).