1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate

C21H24F4O4 — CID 23314697

IUPAC1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)F)C2
InChIInChI=1S/C21H24F4O4/c1-19(2)12-8-9-20(19,3)15(10-12)29-17(27)14-7-5-4-6-13(14)16(26)28-11-21(24,25)18(22)23/h4-7,12,15,18H,8-11H2,1-3H3/t12-,15+,20-/m0/s1
InChIKeyLITJOVYGBCQFMZ-VHPWJVAPSA-N
MW416.41 g/mol
LogP5.12
Rot. Bonds6

About 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate

1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate (PubChem CID 23314697) has the molecular formula C21H24F4O4 and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate
PubChem CID23314697
Molecular FormulaC21H24F4O4
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)F)C2
InChIInChI=1S/C21H24F4O4/c1-19(2)12-8-9-20(19,3)15(10-12)29-17(27)14-7-5-4-6-13(14)16(26)28-11-21(24,25)18(22)23/h4-7,12,15,18H,8-11H2,1-3H3/t12-,15+,20-/m0/s1
InChIKeyLITJOVYGBCQFMZ-VHPWJVAPSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
CID 115547745
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3-tetrafluoropropanoate
CID 114033260
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
CID 112725164
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
CID 140866808
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
CID 114374059
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate (CID 23314697) is 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)F)C2.
What is the InChIKey of 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate?
The InChIKey is LITJOVYGBCQFMZ-VHPWJVAPSA-N. The full InChI is InChI=1S/C21H24F4O4/c1-19(2)12-8-9-20(19,3)15(10-12)29-17(27)14-7-5-4-6-13(14)16(26)28-11-21(24,25)18(22)23/h4-7,12,15,18H,8-11H2,1-3H3/t12-,15+,20-/m0/s1.
What are the key properties of 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate?
1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate has a molecular weight of 416.41 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 23314697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).