1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine

C21H22ClFN2 — CID 10428385

IUPAC1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine
SMILESCCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2c(F)cccc12
InChIInChI=1S/C21H22ClFN2/c1-2-3-4-13-24-20-12-14-25(15-16-8-10-17(22)11-9-16)21-18(20)6-5-7-19(21)23/h5-12,14H,2-4,13,15H2,1H3/b24-20+
InChIKeyOAODRMULJIORIK-HIXSDJFHSA-N
MW356.87 g/mol
LogP5.57
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine

1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine (PubChem CID 10428385) has the molecular formula C21H22ClFN2 and a molecular weight of 356.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine
PubChem CID10428385
Molecular FormulaC21H22ClFN2
Molecular Weight356.87 g/mol
Exact Mass356.15
IUPAC Name1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine
SMILESCCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2c(F)cccc12
InChIInChI=1S/C21H22ClFN2/c1-2-3-4-13-24-20-12-14-25(15-16-8-10-17(22)11-9-16)21-18(20)6-5-7-19(21)23/h5-12,14H,2-4,13,15H2,1H3/b24-20+
InChIKeyOAODRMULJIORIK-HIXSDJFHSA-N
XLogP5.57
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.87
LogP ≤ 55.57
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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Related Compounds

(1-Benzyl-1H-quinolin-4-ylidene)-pentyl-amine
CID 656767
[1-Benzyl-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 44298928
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-propyl-amine
CID 9796735
1-benzyl-7-chloro-N-propylquinolin-4-imine;hydrochloride
CID 9884639
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 10338126
2-[[7-chloro-1-[(2-chlorophenyl)methyl]quinolin-4-ylidene]amino]-N,N-diethylethanamine
CID 44298555
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-isobutyl-amine
CID 44298601
[7-Chloro-1-(4-chloro-benzyl)-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 44298968
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 9974422
Butyl-[7-chloro-1-(3-phenyl-propyl)-1H-quinolin-(4E)-ylidene]-amine
CID 10247467
[1-(4-Chloro-benzyl)-6-trifluoromethyl-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 10250802
[1-(4-Chloro-benzyl)-7-trifluoromethyl-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 10431492

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine (CID 10428385) is 1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine is CCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2c(F)cccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine?
The InChIKey is OAODRMULJIORIK-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H22ClFN2/c1-2-3-4-13-24-20-12-14-25(15-16-8-10-17(22)11-9-16)21-18(20)6-5-7-19(21)23/h5-12,14H,2-4,13,15H2,1H3/b24-20+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine?
1-[(4-chlorophenyl)methyl]-8-fluoro-N-pentylquinolin-4-imine has a molecular weight of 356.87 g/mol, XLogP of 5.57, 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]-8-fluoro-N-pentylquinolin-4-imine is sourced from PubChem (CID 10428385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).