1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine

C14H21BrFNO — CID 106648074

IUPAC1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine
SMILESCCNC(CCCOCC)c1cccc(Br)c1F
InChIInChI=1S/C14H21BrFNO/c1-3-17-13(9-6-10-18-4-2)11-7-5-8-12(15)14(11)16/h5,7-8,13,17H,3-4,6,9-10H2,1-2H3
InChIKeyQBLSJZFQQAVDSI-UHFFFAOYSA-N
MW318.23 g/mol
LogP4.06
Rot. Bonds8

About 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine

1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine (PubChem CID 106648074) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine
PubChem CID106648074
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine
SMILESCCNC(CCCOCC)c1cccc(Br)c1F
InChIInChI=1S/C14H21BrFNO/c1-3-17-13(9-6-10-18-4-2)11-7-5-8-12(15)14(11)16/h5,7-8,13,17H,3-4,6,9-10H2,1-2H3
InChIKeyQBLSJZFQQAVDSI-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-fluorophenyl)-N-ethyl-3-(2-methoxyethoxy)propan-1-amine
CID 106646214
1-(3-bromo-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-1-amine
CID 114020071
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
1-(3-bromo-2-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 106645629
1-(3-bromo-2-fluorophenyl)-N-ethyl-3-(3-methylphenyl)propan-1-amine
CID 106648197
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-methylsulfonylethanamine
CID 106647936
4-ethoxy-N-ethyl-1-(3-fluorophenyl)butan-1-amine
CID 105092697
4-ethoxy-1-(2-fluoro-3-methoxyphenyl)-N-methylbutan-1-amine
CID 105174760
1-(3-bromo-2-fluorophenyl)-N-ethyl-3-pyridin-3-ylpropan-1-amine
CID 106647869
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106645644
4-ethoxy-N-ethyl-1-(4-fluoro-2-methylphenyl)butan-1-amine
CID 105142729
1-(3-bromo-2-fluorophenyl)-2-(2,6-dichlorophenyl)-N-ethylethanamine
CID 106645460

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine (CID 106648074) is 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine is CCNC(CCCOCC)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine?
The InChIKey is QBLSJZFQQAVDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-3-17-13(9-6-10-18-4-2)11-7-5-8-12(15)14(11)16/h5,7-8,13,17H,3-4,6,9-10H2,1-2H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine?
1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine is sourced from PubChem (CID 106648074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).