8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane

C18H19F2NO2 — CID 169199637

IUPAC8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1cnc2c(C3=CCC(F)(F)CC3)cccc2c1
InChIInChI=1S/C16H13F2NO2.C2H6/c17-16(18)6-4-10(5-7-16)13-3-1-2-11-8-12(15(20)21)9-19-14(11)13;1-2/h1-4,8-9H,5-7H2,(H,20,21);1-2H3
InChIKeyCNIQOVXFLBGWSU-UHFFFAOYSA-N
MW319.35 g/mol
LogP5.16
Rot. Bonds2

About 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane

8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane (PubChem CID 169199637) has the molecular formula C18H19F2NO2 and a molecular weight of 319.35 g/mol. Its IUPAC name is 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane.

Molecular Properties

Compound Name8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane
PubChem CID169199637
Molecular FormulaC18H19F2NO2
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Name8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1cnc2c(C3=CCC(F)(F)CC3)cccc2c1
InChIInChI=1S/C16H13F2NO2.C2H6/c17-16(18)6-4-10(5-7-16)13-3-1-2-11-8-12(15(20)21)9-19-14(11)13;1-2/h1-4,8-9H,5-7H2,(H,20,21);1-2H3
InChIKeyCNIQOVXFLBGWSU-UHFFFAOYSA-N
XLogP5.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.35
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane?
The IUPAC name of 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane (CID 169199637) is 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane.
What is the SMILES notation for 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane?
The canonical SMILES for 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane is CC.O=C(O)c1cnc2c(C3=CCC(F)(F)CC3)cccc2c1.
What is the InChIKey of 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane?
The InChIKey is CNIQOVXFLBGWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2.C2H6/c17-16(18)6-4-10(5-7-16)13-3-1-2-11-8-12(15(20)21)9-19-14(11)13;1-2/h1-4,8-9H,5-7H2,(H,20,21);1-2H3.
What are the key properties of 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane?
8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane has a molecular weight of 319.35 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-difluorocyclohexen-1-yl)quinoline-3-carboxylic acid;ethane is sourced from PubChem (CID 169199637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).