methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate

C18H20ClF3O3 — CID 86653599

IUPACmethyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate
SMILESCOCC1CC=C(C(=O)OC)C(C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C18H20ClF3O3/c1-17(12-5-7-15(19)14(8-12)18(20,21)22)9-11(10-24-2)4-6-13(17)16(23)25-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyCOFNWODTUWJCNK-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.77
Rot. Bonds4

About methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate

methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate (PubChem CID 86653599) has the molecular formula C18H20ClF3O3 and a molecular weight of 376.80 g/mol. Its IUPAC name is methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate
PubChem CID86653599
Molecular FormulaC18H20ClF3O3
Molecular Weight376.80 g/mol
Exact Mass376.11
IUPAC Namemethyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate
SMILESCOCC1CC=C(C(=O)OC)C(C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C18H20ClF3O3/c1-17(12-5-7-15(19)14(8-12)18(20,21)22)9-11(10-24-2)4-6-13(17)16(23)25-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyCOFNWODTUWJCNK-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate?
The IUPAC name of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate (CID 86653599) is methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate is COCC1CC=C(C(=O)OC)C(C)(c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate?
The InChIKey is COFNWODTUWJCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3O3/c1-17(12-5-7-15(19)14(8-12)18(20,21)22)9-11(10-24-2)4-6-13(17)16(23)25-3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate?
methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate has a molecular weight of 376.80 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 86653599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).