methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate

C18H16F3NO2 — CID 169199976

IUPACmethyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C18H16F3NO2/c1-24-17(23)13-9-12-3-2-4-15(16(12)22-10-13)11-5-7-14(8-6-11)18(19,20)21/h2-5,9-10,14H,6-8H2,1H3
InChIKeyBVVOUSZSZNCTRB-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.77
Rot. Bonds2

About methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate

methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate (PubChem CID 169199976) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate
PubChem CID169199976
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Namemethyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C18H16F3NO2/c1-24-17(23)13-9-12-3-2-4-15(16(12)22-10-13)11-5-7-14(8-6-11)18(19,20)21/h2-5,9-10,14H,6-8H2,1H3
InChIKeyBVVOUSZSZNCTRB-UHFFFAOYSA-N
XLogP4.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
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 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate?
The IUPAC name of methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate (CID 169199976) is methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate?
The canonical SMILES for methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate is COC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate?
The InChIKey is BVVOUSZSZNCTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-24-17(23)13-9-12-3-2-4-15(16(12)22-10-13)11-5-7-14(8-6-11)18(19,20)21/h2-5,9-10,14H,6-8H2,1H3.
What are the key properties of methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate?
methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 169199976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).