4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline

C11H15ClF3N — CID 91268681

IUPAC4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline
SMILESC=C1CCC2NC(C(F)(F)F)CC(Cl)C2C1
InChIInChI=1S/C11H15ClF3N/c1-6-2-3-9-7(4-6)8(12)5-10(16-9)11(13,14)15/h7-10,16H,1-5H2
InChIKeyKRRQIMMGBFNUQK-UHFFFAOYSA-N
MW253.69 g/mol
LogP3.24
Rot. Bonds

About 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline

4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline (PubChem CID 91268681) has the molecular formula C11H15ClF3N and a molecular weight of 253.69 g/mol. Its IUPAC name is 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline.

Molecular Properties

Compound Name4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline
PubChem CID91268681
Molecular FormulaC11H15ClF3N
Molecular Weight253.69 g/mol
Exact Mass253.08
IUPAC Name4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline
SMILESC=C1CCC2NC(C(F)(F)F)CC(Cl)C2C1
InChIInChI=1S/C11H15ClF3N/c1-6-2-3-9-7(4-6)8(12)5-10(16-9)11(13,14)15/h7-10,16H,1-5H2
InChIKeyKRRQIMMGBFNUQK-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline?
The IUPAC name of 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline (CID 91268681) is 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline.
What is the SMILES notation for 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline?
The canonical SMILES for 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline is C=C1CCC2NC(C(F)(F)F)CC(Cl)C2C1.
What is the InChIKey of 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline?
The InChIKey is KRRQIMMGBFNUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N/c1-6-2-3-9-7(4-6)8(12)5-10(16-9)11(13,14)15/h7-10,16H,1-5H2.
What are the key properties of 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline?
4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline has a molecular weight of 253.69 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline is sourced from PubChem (CID 91268681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).