1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine

C12H16BrClFNO — CID 106764719

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine
SMILESCOC(C)CCC(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H16BrClFNO/c1-7(17-2)3-6-10(16)8-4-5-9(13)11(14)12(8)15/h4-5,7,10H,3,6,16H2,1-2H3
InChIKeyAFPWUOYNURKLHW-UHFFFAOYSA-N
MW324.62 g/mol
LogP4.06
Rot. Bonds5

About 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine

1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine (PubChem CID 106764719) has the molecular formula C12H16BrClFNO and a molecular weight of 324.62 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine
PubChem CID106764719
Molecular FormulaC12H16BrClFNO
Molecular Weight324.62 g/mol
Exact Mass323.01
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine
SMILESCOC(C)CCC(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H16BrClFNO/c1-7(17-2)3-6-10(16)8-4-5-9(13)11(14)12(8)15/h4-5,7,10H,3,6,16H2,1-2H3
InChIKeyAFPWUOYNURKLHW-UHFFFAOYSA-N
XLogP4.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-fluorophenyl)-4-methoxypentan-1-amine
CID 106647954
1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine
CID 106762218
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 106762503
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenoxy)ethanamine
CID 106764386
1-(4-bromo-3-chloro-2-fluorophenyl)-4-phenylbutan-1-amine
CID 106764641
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanamine
CID 106764407
[1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-dimethoxyethyl]hydrazine
CID 106765325
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1,4-dimethylpiperazin-2-yl)ethanamine
CID 106762883
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 106762466
3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine
CID 106763811
(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
CID 106763038
(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycyclopentyl)methanamine
CID 106763019

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine (CID 106764719) is 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine is COC(C)CCC(N)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine?
The InChIKey is AFPWUOYNURKLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFNO/c1-7(17-2)3-6-10(16)8-4-5-9(13)11(14)12(8)15/h4-5,7,10H,3,6,16H2,1-2H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine has a molecular weight of 324.62 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine is sourced from PubChem (CID 106764719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).