6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline

C15H15ClF3N — CID 63743553

IUPAC6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline
SMILESCCC(C)c1ccc2nc(C(F)(F)F)c(C)c(Cl)c2c1
InChIInChI=1S/C15H15ClF3N/c1-4-8(2)10-5-6-12-11(7-10)13(16)9(3)14(20-12)15(17,18)19/h5-8H,4H2,1-3H3
InChIKeyNSKJXIRNPYYGBM-UHFFFAOYSA-N
MW301.74 g/mol
LogP5.73
Rot. Bonds2

About 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline

6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline (PubChem CID 63743553) has the molecular formula C15H15ClF3N and a molecular weight of 301.74 g/mol. Its IUPAC name is 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline
PubChem CID63743553
Molecular FormulaC15H15ClF3N
Molecular Weight301.74 g/mol
Exact Mass301.08
IUPAC Name6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline
SMILESCCC(C)c1ccc2nc(C(F)(F)F)c(C)c(Cl)c2c1
InChIInChI=1S/C15H15ClF3N/c1-4-8(2)10-5-6-12-11(7-10)13(16)9(3)14(20-12)15(17,18)19/h5-8H,4H2,1-3H3
InChIKeyNSKJXIRNPYYGBM-UHFFFAOYSA-N
XLogP5.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.74
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline?
The IUPAC name of 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline (CID 63743553) is 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline?
The canonical SMILES for 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline is CCC(C)c1ccc2nc(C(F)(F)F)c(C)c(Cl)c2c1.
What is the InChIKey of 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline?
The InChIKey is NSKJXIRNPYYGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N/c1-4-8(2)10-5-6-12-11(7-10)13(16)9(3)14(20-12)15(17,18)19/h5-8H,4H2,1-3H3.
What are the key properties of 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline?
6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline has a molecular weight of 301.74 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 63743553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).