N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine

C22H26BrClFN — CID 126556441

IUPACN-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine
SMILESC/C(=N\c1cc(F)c(Br)cc1C)C(C)CCc1ccccc1CC(C)Cl
InChIInChI=1S/C22H26BrClFN/c1-14(9-10-18-7-5-6-8-19(18)12-16(3)24)17(4)26-22-13-21(25)20(23)11-15(22)2/h5-8,11,13-14,16H,9-10,12H2,1-4H3/b26-17+
InChIKeyUBYGHPKHUKVYNE-YZSQISJMSA-N
MW438.81 g/mol
LogP7.43
Rot. Bonds7

About N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine

N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine (PubChem CID 126556441) has the molecular formula C22H26BrClFN and a molecular weight of 438.81 g/mol. Its IUPAC name is N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine.

Molecular Properties

Compound NameN-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine
PubChem CID126556441
Molecular FormulaC22H26BrClFN
Molecular Weight438.81 g/mol
Exact Mass437.09
IUPAC NameN-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine
SMILESC/C(=N\c1cc(F)c(Br)cc1C)C(C)CCc1ccccc1CC(C)Cl
InChIInChI=1S/C22H26BrClFN/c1-14(9-10-18-7-5-6-8-19(18)12-16(3)24)17(4)26-22-13-21(25)20(23)11-15(22)2/h5-8,11,13-14,16H,9-10,12H2,1-4H3/b26-17+
InChIKeyUBYGHPKHUKVYNE-YZSQISJMSA-N
XLogP7.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-(2-fluorophenyl)-2,4-dimethylhexan-3-imine
CID 91179385
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N-(4-bromo-5-fluoro-2-methylphenyl)-5-methyloctan-4-imine
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N-(4-bromo-5-fluoro-2-methylphenyl)octan-4-imine
CID 126555059
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CID 146259735
5-bromo-2-(4-fluorophenyl)-4-methyl-3H-indole
CID 146872025
N-[4-bromo-2-(1-chloroethenyl)-6-fluorophenyl]-3-methylpentan-2-imine
CID 154932995
5'-Bromo-7'-fluoro-2'-propan-2-ylspiro[cyclohexane-1,3'-indole]
CID 169721536
5-Bromo-2-cyclohexyl-7-fluoro-3,3-dimethylindole
CID 169980746
6-bromo-4a-isopropyl-2-methyl-2,3,4,4a-tetrahydro-1H-carbazole
CID 139200457
N-(4-bromo-5-fluoro-2-methylphenyl)nonan-5-imine
CID 145244220
(12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene
CID 162613116

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine?
The IUPAC name of N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine (CID 126556441) is N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine.
What is the SMILES notation for N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine?
The canonical SMILES for N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine is C/C(=N\c1cc(F)c(Br)cc1C)C(C)CCc1ccccc1CC(C)Cl.
What is the InChIKey of N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine?
The InChIKey is UBYGHPKHUKVYNE-YZSQISJMSA-N. The full InChI is InChI=1S/C22H26BrClFN/c1-14(9-10-18-7-5-6-8-19(18)12-16(3)24)17(4)26-22-13-21(25)20(23)11-15(22)2/h5-8,11,13-14,16H,9-10,12H2,1-4H3/b26-17+.
What are the key properties of N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine?
N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine has a molecular weight of 438.81 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-fluoro-2-methylphenyl)-5-[2-(2-chloropropyl)phenyl]-3-methylpentan-2-imine is sourced from PubChem (CID 126556441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).