diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate

C20H20F6O4 — CID 162539816

IUPACdiethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C(=O)OCC
InChIInChI=1S/C20H20F6O4/c1-3-29-17(27)15-6-5-11(9-16(15)18(28)30-4-2)12-7-13(19(21,22)23)10-14(8-12)20(24,25)26/h5,7-8,10,15-16H,3-4,6,9H2,1-2H3/t15-,16-/m1/s1
InChIKeyCIRPYOIHZDSTBN-HZPDHXFCSA-N
MW438.36 g/mol
LogP5.26
Rot. Bonds5

About diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate

diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 162539816) has the molecular formula C20H20F6O4 and a molecular weight of 438.36 g/mol. Its IUPAC name is diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID162539816
Molecular FormulaC20H20F6O4
Molecular Weight438.36 g/mol
Exact Mass438.13
IUPAC Namediethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C(=O)OCC
InChIInChI=1S/C20H20F6O4/c1-3-29-17(27)15-6-5-11(9-16(15)18(28)30-4-2)12-7-13(19(21,22)23)10-14(8-12)20(24,25)26/h5,7-8,10,15-16H,3-4,6,9H2,1-2H3/t15-,16-/m1/s1
InChIKeyCIRPYOIHZDSTBN-HZPDHXFCSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]cyclopropane-1-carboxylate
CID 42776881
diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate
CID 22212401
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate
CID 10663053
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3641526

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate (CID 162539816) is diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is CIRPYOIHZDSTBN-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H20F6O4/c1-3-29-17(27)15-6-5-11(9-16(15)18(28)30-4-2)12-7-13(19(21,22)23)10-14(8-12)20(24,25)26/h5,7-8,10,15-16H,3-4,6,9H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate?
diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 438.36 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R)-4-[3,5-bis(trifluoromethyl)phenyl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 162539816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).