ethane;methane;1,1,1-trifluoroethane;tribenzoate

C32H46F3O6-3 — CID 157495316

IUPACethane;methane;1,1,1-trifluoroethane;tribenzoate
SMILESC.CC.CC.CC.CC.CC(F)(F)F.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/3C7H6O2.C2H3F3.4C2H6.CH4/c3*8-7(9)6-4-2-1-3-5-6;1-2(3,4)5;4*1-2;/h3*1-5H,(H,8,9);1H3;4*1-2H3;1H4/p-3
InChIKeyBXTMJILRNOOOBJ-UHFFFAOYSA-K
MW583.71 g/mol
LogP6.46
Rot. Bonds3

About ethane;methane;1,1,1-trifluoroethane;tribenzoate

ethane;methane;1,1,1-trifluoroethane;tribenzoate (PubChem CID 157495316) has the molecular formula C32H46F3O6-3 and a molecular weight of 583.71 g/mol. Its IUPAC name is ethane;methane;1,1,1-trifluoroethane;tribenzoate.

Molecular Properties

Compound Nameethane;methane;1,1,1-trifluoroethane;tribenzoate
PubChem CID157495316
Molecular FormulaC32H46F3O6-3
Molecular Weight583.71 g/mol
Exact Mass583.33
IUPAC Nameethane;methane;1,1,1-trifluoroethane;tribenzoate
SMILESC.CC.CC.CC.CC.CC(F)(F)F.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/3C7H6O2.C2H3F3.4C2H6.CH4/c3*8-7(9)6-4-2-1-3-5-6;1-2(3,4)5;4*1-2;/h3*1-5H,(H,8,9);1H3;4*1-2H3;1H4/p-3
InChIKeyBXTMJILRNOOOBJ-UHFFFAOYSA-K
XLogP6.46
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
fluoromethane benzoate
CID 162095004
barium(2+) benzoate
CID 22608800
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
azanium benzoate
CID 15830
copper tribenzoate
CID 158096746

Frequently Asked Questions

What is the IUPAC name of ethane;methane;1,1,1-trifluoroethane;tribenzoate?
The IUPAC name of ethane;methane;1,1,1-trifluoroethane;tribenzoate (CID 157495316) is ethane;methane;1,1,1-trifluoroethane;tribenzoate.
What is the SMILES notation for ethane;methane;1,1,1-trifluoroethane;tribenzoate?
The canonical SMILES for ethane;methane;1,1,1-trifluoroethane;tribenzoate is C.CC.CC.CC.CC.CC(F)(F)F.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of ethane;methane;1,1,1-trifluoroethane;tribenzoate?
The InChIKey is BXTMJILRNOOOBJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O2.C2H3F3.4C2H6.CH4/c3*8-7(9)6-4-2-1-3-5-6;1-2(3,4)5;4*1-2;/h3*1-5H,(H,8,9);1H3;4*1-2H3;1H4/p-3.
What are the key properties of ethane;methane;1,1,1-trifluoroethane;tribenzoate?
ethane;methane;1,1,1-trifluoroethane;tribenzoate has a molecular weight of 583.71 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1,1,1-trifluoroethane;tribenzoate is sourced from PubChem (CID 157495316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).