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

C11H14BrClFN — CID 106763811

IUPAC3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine
SMILESCNCCC(C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H14BrClFN/c1-7(5-6-15-2)8-3-4-9(12)10(13)11(8)14/h3-4,7,15H,5-6H2,1-2H3
InChIKeyHWTWMVZVJCWEAN-UHFFFAOYSA-N
MW294.60 g/mol
LogP3.95
Rot. Bonds4

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

3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine (PubChem CID 106763811) has the molecular formula C11H14BrClFN and a molecular weight of 294.60 g/mol. Its IUPAC name is 3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine
PubChem CID106763811
Molecular FormulaC11H14BrClFN
Molecular Weight294.60 g/mol
Exact Mass293.00
IUPAC Name3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine
SMILESCNCCC(C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H14BrClFN/c1-7(5-6-15-2)8-3-4-9(12)10(13)11(8)14/h3-4,7,15H,5-6H2,1-2H3
InChIKeyHWTWMVZVJCWEAN-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 106763816
N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81012969
1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine
CID 106764622
3-(2-bromophenyl)-N-methylbutan-1-amine
CID 83693034
3-(4-bromo-3-chloro-2-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 106763461
1-(4-bromo-3-chloro-2-fluorophenyl)-N-methylheptan-1-amine
CID 106764947
1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 106762511
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 106762503
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-propan-2-ylsulfanylethyl]hydrazine
CID 106765272
1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine
CID 106764719
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-bromo-2-fluorophenyl)-N-methylmethanamine
CID 107953930
1-(4-bromo-3-chloro-2-fluorophenyl)hexan-1-ol
CID 106761382

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine?
The IUPAC name of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine (CID 106763811) is 3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine.
What is the SMILES notation for 3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine?
The canonical SMILES for 3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine is CNCCC(C)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine?
The InChIKey is HWTWMVZVJCWEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFN/c1-7(5-6-15-2)8-3-4-9(12)10(13)11(8)14/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine?
3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine has a molecular weight of 294.60 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine is sourced from PubChem (CID 106763811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).