3,5-bis(trifluoromethyl)benzoic acid;ethane

C11H10F6O2 — CID 143967931

IUPAC3,5-bis(trifluoromethyl)benzoic acid;ethane
SMILESCC.O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O2.C2H6/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;1-2/h1-3H,(H,16,17);1-2H3
InChIKeyCMFWTJAEVAMLGJ-UHFFFAOYSA-N
MW288.19 g/mol
LogP4.45
Rot. Bonds1

About 3,5-bis(trifluoromethyl)benzoic acid;ethane

3,5-bis(trifluoromethyl)benzoic acid;ethane (PubChem CID 143967931) has the molecular formula C11H10F6O2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzoic acid;ethane.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzoic acid;ethane
PubChem CID143967931
Molecular FormulaC11H10F6O2
Molecular Weight288.19 g/mol
Exact Mass288.06
IUPAC Name3,5-bis(trifluoromethyl)benzoic acid;ethane
SMILESCC.O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O2.C2H6/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;1-2/h1-3H,(H,16,17);1-2H3
InChIKeyCMFWTJAEVAMLGJ-UHFFFAOYSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide
CID 132849037
3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
CID 158005309
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
1-[3,5-bis(trifluoromethyl)phenyl]prop-1-en-1-ol
CID 173058879
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)benzoic acid;ethane?
The IUPAC name of 3,5-bis(trifluoromethyl)benzoic acid;ethane (CID 143967931) is 3,5-bis(trifluoromethyl)benzoic acid;ethane.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzoic acid;ethane?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzoic acid;ethane is CC.O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzoic acid;ethane?
The InChIKey is CMFWTJAEVAMLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O2.C2H6/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;1-2/h1-3H,(H,16,17);1-2H3.
What are the key properties of 3,5-bis(trifluoromethyl)benzoic acid;ethane?
3,5-bis(trifluoromethyl)benzoic acid;ethane has a molecular weight of 288.19 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzoic acid;ethane is sourced from PubChem (CID 143967931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).