N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine

C14H14BrF2NO2 — CID 107101788

IUPACN-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine
SMILESCC(NCCOc1cc(Br)cc(F)c1F)c1ccco1
InChIInChI=1S/C14H14BrF2NO2/c1-9(12-3-2-5-19-12)18-4-6-20-13-8-10(15)7-11(16)14(13)17/h2-3,5,7-9,18H,4,6H2,1H3
InChIKeyPBFWHNRAYPBJCD-UHFFFAOYSA-N
MW346.17 g/mol
LogP4.05
Rot. Bonds6

About N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine

N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine (PubChem CID 107101788) has the molecular formula C14H14BrF2NO2 and a molecular weight of 346.17 g/mol. Its IUPAC name is N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine
PubChem CID107101788
Molecular FormulaC14H14BrF2NO2
Molecular Weight346.17 g/mol
Exact Mass345.02
IUPAC NameN-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine
SMILESCC(NCCOc1cc(Br)cc(F)c1F)c1ccco1
InChIInChI=1S/C14H14BrF2NO2/c1-9(12-3-2-5-19-12)18-4-6-20-13-8-10(15)7-11(16)14(13)17/h2-3,5,7-9,18H,4,6H2,1H3
InChIKeyPBFWHNRAYPBJCD-UHFFFAOYSA-N
XLogP4.05
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-tert-butylphenoxy)ethyl]-1-(furan-2-yl)ethanamine
CID 62571794
(1S)-1-(furan-2-yl)-N-(2-phenoxyethyl)ethanamine
CID 81400353
1-(furan-2-yl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 62571514
N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 107101304
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403419
4-bromo-2,6-difluoro-N-[1-(furan-2-yl)ethyl]aniline
CID 65467932
1-(furan-2-yl)-N-[2-(4-methylsulfanylphenoxy)ethyl]ethanamine
CID 63649726
(1S)-N-(2-ethoxyethyl)-1-(furan-2-yl)ethanamine
CID 81399975
N-[1-(furan-2-yl)ethyl]-3-methoxypropan-1-amine
CID 43205063
1-(5-bromo-2,3-difluorophenoxy)-1-(furan-2-yl)butan-2-amine
CID 107097759
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-3-fluoroaniline
CID 107101708
N-[[5-[(5-bromo-2,3-difluorophenoxy)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107559425

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine (CID 107101788) is N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine is CC(NCCOc1cc(Br)cc(F)c1F)c1ccco1.
What is the InChIKey of N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine?
The InChIKey is PBFWHNRAYPBJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NO2/c1-9(12-3-2-5-19-12)18-4-6-20-13-8-10(15)7-11(16)14(13)17/h2-3,5,7-9,18H,4,6H2,1H3.
What are the key properties of N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine?
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine has a molecular weight of 346.17 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 107101788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).