8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline

C13H13F4N — CID 71022478

IUPAC8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline
SMILESCC1=CC(C(F)(F)F)=NC2C(CF)=CC=CC12C
InChIInChI=1S/C13H13F4N/c1-8-6-10(13(15,16)17)18-11-9(7-14)4-3-5-12(8,11)2/h3-6,11H,7H2,1-2H3
InChIKeyVWFBBTDGTMVEPI-UHFFFAOYSA-N
MW259.25 g/mol
LogP3.79
Rot. Bonds1

About 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline

8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline (PubChem CID 71022478) has the molecular formula C13H13F4N and a molecular weight of 259.25 g/mol. Its IUPAC name is 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline.

Molecular Properties

Compound Name8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline
PubChem CID71022478
Molecular FormulaC13H13F4N
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline
SMILESCC1=CC(C(F)(F)F)=NC2C(CF)=CC=CC12C
InChIInChI=1S/C13H13F4N/c1-8-6-10(13(15,16)17)18-11-9(7-14)4-3-5-12(8,11)2/h3-6,11H,7H2,1-2H3
InChIKeyVWFBBTDGTMVEPI-UHFFFAOYSA-N
XLogP3.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline?
The IUPAC name of 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline (CID 71022478) is 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline.
What is the SMILES notation for 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline?
The canonical SMILES for 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline is CC1=CC(C(F)(F)F)=NC2C(CF)=CC=CC12C.
What is the InChIKey of 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline?
The InChIKey is VWFBBTDGTMVEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N/c1-8-6-10(13(15,16)17)18-11-9(7-14)4-3-5-12(8,11)2/h3-6,11H,7H2,1-2H3.
What are the key properties of 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline?
8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline has a molecular weight of 259.25 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(fluoromethyl)-4,4a-dimethyl-2-(trifluoromethyl)-8aH-quinoline is sourced from PubChem (CID 71022478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).