methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate

C15H15F3O3 — CID 11522281

IUPACmethyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate
SMILESCOC(=O)OC1CCCC=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3O3/c1-20-14(19)21-13-5-3-2-4-12(13)10-6-8-11(9-7-10)15(16,17)18/h4,6-9,13H,2-3,5H2,1H3
InChIKeyCERCJIZIBZPRKC-UHFFFAOYSA-N
MW300.28 g/mol
LogP4.42
Rot. Bonds2

About methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate

methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate (PubChem CID 11522281) has the molecular formula C15H15F3O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate.

Molecular Properties

Compound Namemethyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate
PubChem CID11522281
Molecular FormulaC15H15F3O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Namemethyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate
SMILESCOC(=O)OC1CCCC=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3O3/c1-20-14(19)21-13-5-3-2-4-12(13)10-6-8-11(9-7-10)15(16,17)18/h4,6-9,13H,2-3,5H2,1H3
InChIKeyCERCJIZIBZPRKC-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate?
The IUPAC name of methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate (CID 11522281) is methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate.
What is the SMILES notation for methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate?
The canonical SMILES for methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate is COC(=O)OC1CCCC=C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate?
The InChIKey is CERCJIZIBZPRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3/c1-20-14(19)21-13-5-3-2-4-12(13)10-6-8-11(9-7-10)15(16,17)18/h4,6-9,13H,2-3,5H2,1H3.
What are the key properties of methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate?
methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate has a molecular weight of 300.28 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-yl] carbonate is sourced from PubChem (CID 11522281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).