[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate

C23H22F4O2 — CID 58665523

IUPAC[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OC3CCC(C=C(F)C(F)(F)F)CC3)cc2)cc1
InChIInChI=1S/C23H22F4O2/c1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)22(28)29-20-12-4-16(5-13-20)14-21(24)23(25,26)27/h2-3,6-11,14,16,20H,4-5,12-13H2,1H3
InChIKeyNKIZSYXXLPJPNK-UHFFFAOYSA-N
MW406.42 g/mol
LogP6.79
Rot. Bonds4

About [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate

[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate (PubChem CID 58665523) has the molecular formula C23H22F4O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate
PubChem CID58665523
Molecular FormulaC23H22F4O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OC3CCC(C=C(F)C(F)(F)F)CC3)cc2)cc1
InChIInChI=1S/C23H22F4O2/c1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)22(28)29-20-12-4-16(5-13-20)14-21(24)23(25,26)27/h2-3,6-11,14,16,20H,4-5,12-13H2,1H3
InChIKeyNKIZSYXXLPJPNK-UHFFFAOYSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate?
The IUPAC name of [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate (CID 58665523) is [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate.
What is the SMILES notation for [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate?
The canonical SMILES for [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate is Cc1ccc(-c2ccc(C(=O)OC3CCC(C=C(F)C(F)(F)F)CC3)cc2)cc1.
What is the InChIKey of [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate?
The InChIKey is NKIZSYXXLPJPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4O2/c1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)22(28)29-20-12-4-16(5-13-20)14-21(24)23(25,26)27/h2-3,6-11,14,16,20H,4-5,12-13H2,1H3.
What are the key properties of [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate?
[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate has a molecular weight of 406.42 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 58665523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).