N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine

C12H17BrFNO2 — CID 82964758

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNC(C)c1cc(Br)ccc1F)OC
InChIInChI=1S/C12H17BrFNO2/c1-8(15-7-12(16-2)17-3)10-6-9(13)4-5-11(10)14/h4-6,8,12,15H,7H2,1-3H3
InChIKeyDNYATONOQZWDDI-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.86
Rot. Bonds6

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine

N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine (PubChem CID 82964758) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
PubChem CID82964758
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CNC(C)c1cc(Br)ccc1F)OC
InChIInChI=1S/C12H17BrFNO2/c1-8(15-7-12(16-2)17-3)10-6-9(13)4-5-11(10)14/h4-6,8,12,15H,7H2,1-3H3
InChIKeyDNYATONOQZWDDI-UHFFFAOYSA-N
XLogP2.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
N-[(1R)-1-(2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81379781
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
2-[1-(5-bromo-2-fluorophenyl)ethylamino]-1-phenylethanol
CID 81301682
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
1-(5-bromo-2-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82962734
2-[1-(5-bromo-2-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 81302054
1-(5-bromo-2-fluorophenyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 82963734
1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine
CID 113349199
N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]ethyl]methanesulfonamide
CID 81333212

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine (CID 82964758) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine is COC(CNC(C)c1cc(Br)ccc1F)OC.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
The InChIKey is DNYATONOQZWDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-8(15-7-12(16-2)17-3)10-6-9(13)4-5-11(10)14/h4-6,8,12,15H,7H2,1-3H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine has a molecular weight of 306.18 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 82964758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).