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

C13H18BrClFN — CID 106763451

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine
SMILESCNC(CCc1ccc(Br)c(Cl)c1F)C(C)C
InChIInChI=1S/C13H18BrClFN/c1-8(2)11(17-3)7-5-9-4-6-10(14)12(15)13(9)16/h4,6,8,11,17H,5,7H2,1-3H3
InChIKeyLMSFPMBXIOAUCB-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.42
Rot. Bonds5

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

1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine (PubChem CID 106763451) 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,4-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine
PubChem CID106763451
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine
SMILESCNC(CCc1ccc(Br)c(Cl)c1F)C(C)C
InChIInChI=1S/C13H18BrClFN/c1-8(2)11(17-3)7-5-9-4-6-10(14)12(15)13(9)16/h4,6,8,11,17H,5,7H2,1-3H3
InChIKeyLMSFPMBXIOAUCB-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.42
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-dimethylpropan-1-amine
CID 106763461
3-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-1-phenylpropan-1-amine
CID 106763459
1-(2-chloro-4-methylphenyl)-N,4-dimethylpentan-3-amine
CID 106864909
1-(4-bromo-3-chloro-2-fluorophenyl)-N,2,3-trimethylbutan-1-amine
CID 106764622
2-(4-bromo-3-chloro-2-fluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 106763363
N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 167530134
3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine
CID 106763465
3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine
CID 106763811
N,4-dimethyl-1-(2-methylthiophen-3-yl)pentan-3-amine
CID 102837787
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
N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]cyclopropanamine;hydrochloride
CID 167530137

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine (CID 106763451) is 1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine is CNC(CCc1ccc(Br)c(Cl)c1F)C(C)C.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine?
The InChIKey is LMSFPMBXIOAUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-8(2)11(17-3)7-5-9-4-6-10(14)12(15)13(9)16/h4,6,8,11,17H,5,7H2,1-3H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-N,4-dimethylpentan-3-amine has a molecular weight of 322.65 g/mol, XLogP of 4.42, 5 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,4-dimethylpentan-3-amine is sourced from PubChem (CID 106763451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).