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

C13H18BrClFN — CID 106762511

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
SMILESCNC(CC(C)(C)C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C13H18BrClFN/c1-13(2,3)7-10(17-4)8-5-6-9(14)11(15)12(8)16/h5-6,10,17H,7H2,1-4H3
InChIKeyXVYJTEXCXWZMBP-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.94
Rot. Bonds3

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

1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine (PubChem CID 106762511) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
PubChem CID106762511
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
SMILESCNC(CC(C)(C)C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C13H18BrClFN/c1-13(2,3)7-10(17-4)8-5-6-9(14)11(15)12(8)16/h5-6,10,17H,7H2,1-4H3
InChIKeyXVYJTEXCXWZMBP-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-N-methylheptan-1-amine
CID 106764947
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(6-methoxy-3-pyridinyl)-N-methylethanamine
CID 106762794
1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine
CID 106764622
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
CID 106763745
1-(2,4-difluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 43484135
3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine
CID 106763811
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-bromo-2-fluorophenyl)-N-methylmethanamine
CID 107953930
1-(4-bromo-3-chloro-2-fluorophenyl)-N,2-dimethyl-2-pyrrolidin-1-ylpropan-1-amine
CID 106762696
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-propan-2-ylsulfanylethyl]hydrazine
CID 106765272
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 106764707
1-(2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 63892587
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-propan-2-yloxyethyl]hydrazine
CID 106765612

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine (CID 106762511) is 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine is CNC(CC(C)(C)C)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine?
The InChIKey is XVYJTEXCXWZMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-13(2,3)7-10(17-4)8-5-6-9(14)11(15)12(8)16/h5-6,10,17H,7H2,1-4H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 106762511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).