1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine

C14H20BrClFNO2 — CID 106762753

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C(OCC)OCC
InChIInChI=1S/C14H20BrClFNO2/c1-4-18-13(14(19-5-2)20-6-3)9-7-8-10(15)11(16)12(9)17/h7-8,13-14,18H,4-6H2,1-3H3
InChIKeyKXGHBKHVBVRPPY-UHFFFAOYSA-N
MW368.67 g/mol
LogP4.29
Rot. Bonds8

About 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine

1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine (PubChem CID 106762753) has the molecular formula C14H20BrClFNO2 and a molecular weight of 368.67 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine
PubChem CID106762753
Molecular FormulaC14H20BrClFNO2
Molecular Weight368.67 g/mol
Exact Mass367.03
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1F)C(OCC)OCC
InChIInChI=1S/C14H20BrClFNO2/c1-4-18-13(14(19-5-2)20-6-3)9-7-8-10(15)11(16)12(9)17/h7-8,13-14,18H,4-6H2,1-3H3
InChIKeyKXGHBKHVBVRPPY-UHFFFAOYSA-N
XLogP4.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 106764869
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 106764707
[1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-dimethoxyethyl]hydrazine
CID 106765325
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-ethylbutyl]hydrazine
CID 106765455
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 106762300
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(4-bromophenyl)-N-ethylethanamine
CID 106762284
1-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-phenoxyethanamine
CID 106762446
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
1-(4-bromo-3-chloro-2-fluorophenyl)hexan-1-ol
CID 106761382
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 106764378

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine (CID 106762753) is 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine is CCNC(c1ccc(Br)c(Cl)c1F)C(OCC)OCC.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine?
The InChIKey is KXGHBKHVBVRPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClFNO2/c1-4-18-13(14(19-5-2)20-6-3)9-7-8-10(15)11(16)12(9)17/h7-8,13-14,18H,4-6H2,1-3H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine?
1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine has a molecular weight of 368.67 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-2,2-diethoxy-N-ethylethanamine is sourced from PubChem (CID 106762753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).