2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid

C18H8Cl6F6O4 — CID 159936045

IUPAC2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(C(Cl)(Cl)Cl)cccc1C(Cl)(Cl)Cl.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C9H4Cl6O2.C9H4F6O2/c2*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h2*1-3H,(H,16,17)
InChIKeyOAGLDVYJXINDGS-UHFFFAOYSA-N
MW614.96 g/mol
LogP8.46
Rot. Bonds2

About 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid

2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid (PubChem CID 159936045) has the molecular formula C18H8Cl6F6O4 and a molecular weight of 614.96 g/mol. Its IUPAC name is 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
PubChem CID159936045
Molecular FormulaC18H8Cl6F6O4
Molecular Weight614.96 g/mol
Exact Mass611.85
IUPAC Name2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(C(Cl)(Cl)Cl)cccc1C(Cl)(Cl)Cl.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C9H4Cl6O2.C9H4F6O2/c2*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h2*1-3H,(H,16,17)
InChIKeyOAGLDVYJXINDGS-UHFFFAOYSA-N
XLogP8.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
CID 44784805
2-pyrrolidin-1-yl-6-(trifluoromethyl)benzoic acid
CID 168512268
2,6-bis(trifluoromethyl)benzoate
CID 6927052
2-pyridin-4-yl-6-(trifluoromethyl)benzoic acid
CID 46316119
2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid
CID 164827507
2,6-bis(trifluoromethyl)benzoate;copper(1+)
CID 118193497
2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
CID 68862706
2-(2,3-dichlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118830530
3,5-dichloropyridine-4-carboxylic acid;2-(trifluoromethyl)phenol
CID 161256032
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
2-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid
CID 171591321
2-amino-4-[2-chloro-6-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405253

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid (CID 159936045) is 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid is O=C(O)c1c(C(Cl)(Cl)Cl)cccc1C(Cl)(Cl)Cl.O=C(O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid?
The InChIKey is OAGLDVYJXINDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl6O2.C9H4F6O2/c2*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h2*1-3H,(H,16,17).
What are the key properties of 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid?
2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid has a molecular weight of 614.96 g/mol, XLogP of 8.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159936045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).