1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine

C12H16BrClFNO — CID 106764717

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine
SMILESCOCC(C)CC(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H16BrClFNO/c1-7(6-17-2)5-10(16)8-3-4-9(13)11(14)12(8)15/h3-4,7,10H,5-6,16H2,1-2H3
InChIKeyJMZXYTZHPBJEFU-UHFFFAOYSA-N
MW324.62 g/mol
LogP3.91
Rot. Bonds5

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

1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine (PubChem CID 106764717) 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-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine
PubChem CID106764717
Molecular FormulaC12H16BrClFNO
Molecular Weight324.62 g/mol
Exact Mass323.01
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine
SMILESCOCC(C)CC(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H16BrClFNO/c1-7(6-17-2)5-10(16)8-3-4-9(13)11(14)12(8)15/h3-4,7,10H,5-6,16H2,1-2H3
InChIKeyJMZXYTZHPBJEFU-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine (CID 106764717) is 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine is COCC(C)CC(N)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine?
The InChIKey is JMZXYTZHPBJEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFNO/c1-7(6-17-2)5-10(16)8-3-4-9(13)11(14)12(8)15/h3-4,7,10H,5-6,16H2,1-2H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-1-amine has a molecular weight of 324.62 g/mol, XLogP of 3.91, 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-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 106764717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).