2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine

C14H19BrFNO2 — CID 65352587

IUPAC2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)c(Br)c1)C1COCCO1
InChIInChI=1S/C14H19BrFNO2/c1-2-17-13(14-9-18-5-6-19-14)8-10-3-4-12(16)11(15)7-10/h3-4,7,13-14,17H,2,5-6,8-9H2,1H3
InChIKeyAEHBDANLYPKQKV-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.52
Rot. Bonds5

About 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine

2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine (PubChem CID 65352587) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine
PubChem CID65352587
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)c(Br)c1)C1COCCO1
InChIInChI=1S/C14H19BrFNO2/c1-2-17-13(14-9-18-5-6-19-14)8-10-3-4-12(16)11(15)7-10/h3-4,7,13-14,17H,2,5-6,8-9H2,1H3
InChIKeyAEHBDANLYPKQKV-UHFFFAOYSA-N
XLogP2.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-3-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine
CID 114287335
2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 115875400
2-(3,5-dimethylphenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine
CID 65352785
N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352752
N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 107891917
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-(oxolan-3-yl)propan-2-amine
CID 103987220
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
N-[2-(2,4-difluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65353005
1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 115818461
2-(3-bromo-4-fluorophenyl)-1-(5-bromofuran-2-yl)-N-ethylethanamine
CID 115818887
1-(1,4-dioxan-2-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
CID 65352738
[2-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethyl]hydrazine
CID 105229545

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine (CID 65352587) is 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine is CCNC(Cc1ccc(F)c(Br)c1)C1COCCO1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine?
The InChIKey is AEHBDANLYPKQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-2-17-13(14-9-18-5-6-19-14)8-10-3-4-12(16)11(15)7-10/h3-4,7,13-14,17H,2,5-6,8-9H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine?
2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine has a molecular weight of 332.21 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine is sourced from PubChem (CID 65352587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).