4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

C34H20F12O8 — CID 160850073

IUPAC4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/2C17H10F6O4/c2*18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h2*1-8H,(H,24,25)(H,26,27)
InChIKeySJDKIUCKUHOYNR-UHFFFAOYSA-N
MW784.50 g/mol
LogP8.99
Rot. Bonds8

About 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (PubChem CID 160850073) has the molecular formula C34H20F12O8 and a molecular weight of 784.50 g/mol. Its IUPAC name is 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
PubChem CID160850073
Molecular FormulaC34H20F12O8
Molecular Weight784.50 g/mol
Exact Mass784.10
IUPAC Name4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/2C17H10F6O4/c2*18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h2*1-8H,(H,24,25)(H,26,27)
InChIKeySJDKIUCKUHOYNR-UHFFFAOYSA-N
XLogP8.99
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.50
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid
CID 22908500
1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenyl)propan-2-yl]phenyl]ethanone
CID 21200809
terephthalic acid
CID 160582437
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
CID 83959683
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid
CID 88641419
4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid
CID 14832329

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The IUPAC name of 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (CID 160850073) is 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The InChIKey is SJDKIUCKUHOYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H10F6O4/c2*18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h2*1-8H,(H,24,25)(H,26,27).
What are the key properties of 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid has a molecular weight of 784.50 g/mol, XLogP of 8.99, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 160850073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).