4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid

C18H6F12O4 — CID 59002552

IUPAC4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)c(-c2c(C(F)(F)F)cc(C(=O)O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C18H6F12O4/c19-15(20,21)7-1-5(13(31)32)2-8(16(22,23)24)11(7)12-9(17(25,26)27)3-6(14(33)34)4-10(12)18(28,29)30/h1-4H,(H,31,32)(H,33,34)
InChIKeyVGZGPGQCJPWRNX-UHFFFAOYSA-N
MW514.22 g/mol
LogP6.83
Rot. Bonds3

About 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid

4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid (PubChem CID 59002552) has the molecular formula C18H6F12O4 and a molecular weight of 514.22 g/mol. Its IUPAC name is 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
PubChem CID59002552
Molecular FormulaC18H6F12O4
Molecular Weight514.22 g/mol
Exact Mass514.01
IUPAC Name4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)c(-c2c(C(F)(F)F)cc(C(=O)O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C18H6F12O4/c19-15(20,21)7-1-5(13(31)32)2-8(16(22,23)24)11(7)12-9(17(25,26)27)3-6(14(33)34)4-10(12)18(28,29)30/h1-4H,(H,31,32)(H,33,34)
InChIKeyVGZGPGQCJPWRNX-UHFFFAOYSA-N
XLogP6.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.22
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid
CID 134639121
4-hydroxy-3-iodo-5-(trifluoromethyl)benzoic acid
CID 123218137
4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263
4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
CID 70624038
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
CID 67041821
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid (CID 59002552) is 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)c(-c2c(C(F)(F)F)cc(C(=O)O)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid?
The InChIKey is VGZGPGQCJPWRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F12O4/c19-15(20,21)7-1-5(13(31)32)2-8(16(22,23)24)11(7)12-9(17(25,26)27)3-6(14(33)34)4-10(12)18(28,29)30/h1-4H,(H,31,32)(H,33,34).
What are the key properties of 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid?
4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid has a molecular weight of 514.22 g/mol, XLogP of 6.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 59002552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).