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

C14H20BrClFN — CID 106764707

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C(C)(C)CC
InChIInChI=1S/C14H20BrClFN/c1-5-14(3,4)13(18-6-2)9-7-8-10(15)11(16)12(9)17/h7-8,13,18H,5-6H2,1-4H3
InChIKeyXOUGQGWPZKFEJY-UHFFFAOYSA-N
MW336.68 g/mol
LogP5.33
Rot. Bonds5

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

1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine (PubChem CID 106764707) has the molecular formula C14H20BrClFN and a molecular weight of 336.68 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
PubChem CID106764707
Molecular FormulaC14H20BrClFN
Molecular Weight336.68 g/mol
Exact Mass335.05
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C(C)(C)CC
InChIInChI=1S/C14H20BrClFN/c1-5-14(3,4)13(18-6-2)9-7-8-10(15)11(16)12(9)17/h7-8,13,18H,5-6H2,1-4H3
InChIKeyXOUGQGWPZKFEJY-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.68
LogP ≤ 55.33
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

1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-bromophenyl)-N-ethylethanamine
CID 106762284
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 106762300
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106859024
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine
CID 106762753
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-methyl-2-methylsulfonylpropyl]hydrazine
CID 106765598
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 106764869
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine
CID 106762446
1-(2,3-dichlorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 115851288
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 106762298
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 106764876

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine (CID 106764707) is 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine is CCNC(c1ccc(Br)c(Cl)c1F)C(C)(C)CC.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine?
The InChIKey is XOUGQGWPZKFEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClFN/c1-5-14(3,4)13(18-6-2)9-7-8-10(15)11(16)12(9)17/h7-8,13,18H,5-6H2,1-4H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine?
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine has a molecular weight of 336.68 g/mol, XLogP of 5.33, 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-ethyl-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 106764707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).