4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline

C15H15ClF3NO — CID 70811916

IUPAC4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline
SMILESCCCCOc1cc(C(F)(F)F)nc2c(C)ccc(Cl)c12
InChIInChI=1S/C15H15ClF3NO/c1-3-4-7-21-11-8-12(15(17,18)19)20-14-9(2)5-6-10(16)13(11)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyPSFYWQGCOSGCQJ-UHFFFAOYSA-N
MW317.74 g/mol
LogP5.39
Rot. Bonds4

About 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline

4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline (PubChem CID 70811916) has the molecular formula C15H15ClF3NO and a molecular weight of 317.74 g/mol. Its IUPAC name is 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline
PubChem CID70811916
Molecular FormulaC15H15ClF3NO
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline
SMILESCCCCOc1cc(C(F)(F)F)nc2c(C)ccc(Cl)c12
InChIInChI=1S/C15H15ClF3NO/c1-3-4-7-21-11-8-12(15(17,18)19)20-14-9(2)5-6-10(16)13(11)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyPSFYWQGCOSGCQJ-UHFFFAOYSA-N
XLogP5.39
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.74
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline?
The IUPAC name of 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline (CID 70811916) is 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline?
The canonical SMILES for 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline is CCCCOc1cc(C(F)(F)F)nc2c(C)ccc(Cl)c12.
What is the InChIKey of 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline?
The InChIKey is PSFYWQGCOSGCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO/c1-3-4-7-21-11-8-12(15(17,18)19)20-14-9(2)5-6-10(16)13(11)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline?
4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline has a molecular weight of 317.74 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5-chloro-8-methyl-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 70811916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).