1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine

C14H19BrFNO — CID 113349199

IUPAC1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine
SMILESC=CCCOCCNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C14H19BrFNO/c1-3-4-8-18-9-7-17-11(2)13-10-12(15)5-6-14(13)16/h3,5-6,10-11,17H,1,4,7-9H2,2H3
InChIKeySZAHOWACPXKROL-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.83
Rot. Bonds8

About 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine

1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine (PubChem CID 113349199) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine
PubChem CID113349199
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine
SMILESC=CCCOCCNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C14H19BrFNO/c1-3-4-8-18-9-7-17-11(2)13-10-12(15)5-6-14(13)16/h3,5-6,10-11,17H,1,4,7-9H2,2H3
InChIKeySZAHOWACPXKROL-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-but-3-enoxyethyl)-1-(2,6-difluorophenyl)ethanamine
CID 113338705
4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol
CID 104925237
2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol
CID 114183605
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 82964758
1-(5-bromo-2-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine
CID 82961644
N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]ethyl]methanesulfonamide
CID 81333212
N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine
CID 82962730
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
N-(2-but-3-enoxyethyl)-1-pyridin-4-ylethanamine
CID 103852827
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine (CID 113349199) is 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine is C=CCCOCCNC(C)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine?
The InChIKey is SZAHOWACPXKROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-3-4-8-18-9-7-17-11(2)13-10-12(15)5-6-14(13)16/h3,5-6,10-11,17H,1,4,7-9H2,2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine?
1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine has a molecular weight of 316.21 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine is sourced from PubChem (CID 113349199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).