2,6-bis(trifluoromethyl)benzoic acid

C45H20F30O10 — CID 139081094

IUPAC2,6-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/5C9H4F6O2/c5*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h5*1-3H,(H,16,17)
InChIKeyUFAYZSKLGXXYJW-UHFFFAOYSA-N
MW1290.58 g/mol
LogP17.11
Rot. Bonds5

About 2,6-bis(trifluoromethyl)benzoic acid

2,6-bis(trifluoromethyl)benzoic acid (PubChem CID 139081094) has the molecular formula C45H20F30O10 and a molecular weight of 1290.58 g/mol. Its IUPAC name is 2,6-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2,6-bis(trifluoromethyl)benzoic acid
PubChem CID139081094
Molecular FormulaC45H20F30O10
Molecular Weight1290.58 g/mol
Exact Mass1290.06
IUPAC Name2,6-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/5C9H4F6O2/c5*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h5*1-3H,(H,16,17)
InChIKeyUFAYZSKLGXXYJW-UHFFFAOYSA-N
XLogP17.11
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.58
LogP ≤ 517.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 2,6-bis(trifluoromethyl)benzoic acid (CID 139081094) is 2,6-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2,6-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 2,6-bis(trifluoromethyl)benzoic acid is O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 2,6-bis(trifluoromethyl)benzoic acid?
The InChIKey is UFAYZSKLGXXYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/5C9H4F6O2/c5*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h5*1-3H,(H,16,17).
What are the key properties of 2,6-bis(trifluoromethyl)benzoic acid?
2,6-bis(trifluoromethyl)benzoic acid has a molecular weight of 1290.58 g/mol, XLogP of 17.11, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 139081094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).