N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine

C13H16BrClFN — CID 141300001

IUPACN-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine
SMILESCCCC(CCC)=Nc1cc(F)cc(Br)c1Cl
InChIInChI=1S/C13H16BrClFN/c1-3-5-10(6-4-2)17-12-8-9(16)7-11(14)13(12)15/h7-8H,3-6H2,1-2H3
InChIKeyFDVNPPTVDBRZRD-UHFFFAOYSA-N
MW320.63 g/mol
LogP5.91
Rot. Bonds5

About N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine

N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine (PubChem CID 141300001) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine.

Molecular Properties

Compound NameN-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine
PubChem CID141300001
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC NameN-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine
SMILESCCCC(CCC)=Nc1cc(F)cc(Br)c1Cl
InChIInChI=1S/C13H16BrClFN/c1-3-5-10(6-4-2)17-12-8-9(16)7-11(14)13(12)15/h7-8H,3-6H2,1-2H3
InChIKeyFDVNPPTVDBRZRD-UHFFFAOYSA-N
XLogP5.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
2-bromo-1-(2-bromo-6-chloro-4-fluorophenyl)hexan-3-one
CID 107616979
1-(3-bromo-5-fluoro-2-hydroxyphenyl)butan-1-one
CID 62381220
N'-(4-bromo-2,3-dichlorophenyl)butanimidamide
CID 107794166
(2,6-dibromo-4-fluorophenyl)methanol
CID 58043943
3-bromo-2-chloro-5-fluorobenzaldehyde
CID 118797003
2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol
CID 13064199
(2-bromo-4-fluorophenyl) butanoate
CID 537734
N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide
CID 169366376
3-bromo-5-fluoro-2-methylphenol;ethane
CID 156879236
1,2-dibromo-3-ethyl-5-fluorobenzene
CID 118830275
2-[(3-bromo-2-chloro-5-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169341390

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine?
The IUPAC name of N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine (CID 141300001) is N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine.
What is the SMILES notation for N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine?
The canonical SMILES for N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine is CCCC(CCC)=Nc1cc(F)cc(Br)c1Cl.
What is the InChIKey of N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine?
The InChIKey is FDVNPPTVDBRZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c1-3-5-10(6-4-2)17-12-8-9(16)7-11(14)13(12)15/h7-8H,3-6H2,1-2H3.
What are the key properties of N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine?
N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine has a molecular weight of 320.63 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-chloro-5-fluorophenyl)heptan-4-imine is sourced from PubChem (CID 141300001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).