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

C13H18BrClFN — CID 106764622

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine
SMILESCNC(c1ccc(Br)c(Cl)c1F)C(C)C(C)C
InChIInChI=1S/C13H18BrClFN/c1-7(2)8(3)13(17-4)9-5-6-10(14)11(15)12(9)16/h5-8,13,17H,1-4H3
InChIKeyDWLDVAMWMOXOLZ-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.79
Rot. Bonds4

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

1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine (PubChem CID 106764622) 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,2,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine
PubChem CID106764622
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine
SMILESCNC(c1ccc(Br)c(Cl)c1F)C(C)C(C)C
InChIInChI=1S/C13H18BrClFN/c1-7(2)8(3)13(17-4)9-5-6-10(14)11(15)12(9)16/h5-8,13,17H,1-4H3
InChIKeyDWLDVAMWMOXOLZ-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.79
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-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-methylheptan-1-amine
CID 106764947
[1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-dimethoxyethyl]hydrazine
CID 106765325
1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 106762511
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-ethylbutyl]hydrazine
CID 106765455
1-(4-bromo-3-chloro-2-fluorophenyl)-N-methyl-1-(2-methylphenyl)methanamine
CID 106762319
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 106764470
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 106764942
1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine
CID 106762753
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(2,6-dimethyl-3-pyridinyl)-N-methylmethanamine
CID 106764395
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-chloro-4-pyridinyl)-N-methylmethanamine
CID 106764894

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine (CID 106764622) is 1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine is CNC(c1ccc(Br)c(Cl)c1F)C(C)C(C)C.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine?
The InChIKey is DWLDVAMWMOXOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-7(2)8(3)13(17-4)9-5-6-10(14)11(15)12(9)16/h5-8,13,17H,1-4H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.79, 4 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,2,3-trimethylbutan-1-amine is sourced from PubChem (CID 106764622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).