2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline

C18H19F3N2 — CID 170368069

IUPAC2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline
SMILESC=C(C)c1cc2ccc(F)cc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C18H19F3N2/c1-12(2)15-10-13-4-5-14(19)11-16(13)22-17(15)23-8-3-6-18(20,21)7-9-23/h4-5,10-11H,1,3,6-9H2,2H3
InChIKeyZDNCOGLCVPXUNG-UHFFFAOYSA-N
MW320.36 g/mol
LogP5.03
Rot. Bonds2

About 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline

2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline (PubChem CID 170368069) has the molecular formula C18H19F3N2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline
PubChem CID170368069
Molecular FormulaC18H19F3N2
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline
SMILESC=C(C)c1cc2ccc(F)cc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C18H19F3N2/c1-12(2)15-10-13-4-5-14(19)11-16(13)22-17(15)23-8-3-6-18(20,21)7-9-23/h4-5,10-11H,1,3,6-9H2,2H3
InChIKeyZDNCOGLCVPXUNG-UHFFFAOYSA-N
XLogP5.03
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline (CID 170368069) is 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline is C=C(C)c1cc2ccc(F)cc2nc1N1CCCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline?
The InChIKey is ZDNCOGLCVPXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2/c1-12(2)15-10-13-4-5-14(19)11-16(13)22-17(15)23-8-3-6-18(20,21)7-9-23/h4-5,10-11H,1,3,6-9H2,2H3.
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline?
2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline has a molecular weight of 320.36 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline is sourced from PubChem (CID 170368069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).