1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine

C22H22ClF3N2 — CID 10250802

IUPAC1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine
SMILESCCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C22H22ClF3N2/c1-2-3-4-12-27-20-11-13-28(15-16-5-8-18(23)9-6-16)21-10-7-17(14-19(20)21)22(24,25)26/h5-11,13-14H,2-4,12,15H2,1H3/b27-20+
InChIKeyZOQHKIPOOCRHPY-NHFJDJAPSA-N
MW406.88 g/mol
LogP6.45
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine

1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine (PubChem CID 10250802) has the molecular formula C22H22ClF3N2 and a molecular weight of 406.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine
PubChem CID10250802
Molecular FormulaC22H22ClF3N2
Molecular Weight406.88 g/mol
Exact Mass406.14
IUPAC Name1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine
SMILESCCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C22H22ClF3N2/c1-2-3-4-12-27-20-11-13-28(15-16-5-8-18(23)9-6-16)21-10-7-17(14-19(20)21)22(24,25)26/h5-11,13-14H,2-4,12,15H2,1H3/b27-20+
InChIKeyZOQHKIPOOCRHPY-NHFJDJAPSA-N
XLogP6.45
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.88
LogP ≤ 56.45
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 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine (CID 10250802) is 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine is CCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine?
The InChIKey is ZOQHKIPOOCRHPY-NHFJDJAPSA-N. The full InChI is InChI=1S/C22H22ClF3N2/c1-2-3-4-12-27-20-11-13-28(15-16-5-8-18(23)9-6-16)21-10-7-17(14-19(20)21)22(24,25)26/h5-11,13-14H,2-4,12,15H2,1H3/b27-20+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine?
1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine has a molecular weight of 406.88 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-pentyl-6-(trifluoromethyl)quinolin-4-imine is sourced from PubChem (CID 10250802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).