1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine

C13H19BrFNO2 — CID 102927780

IUPAC1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine
SMILESCOCCOCCC(N)Cc1cccc(F)c1Br
InChIInChI=1S/C13H19BrFNO2/c1-17-7-8-18-6-5-11(16)9-10-3-2-4-12(15)13(10)14/h2-4,11H,5-9,16H2,1H3
InChIKeyIYIQDMBZRZCBMX-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.51
Rot. Bonds8

About 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine

1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine (PubChem CID 102927780) has the molecular formula C13H19BrFNO2 and a molecular weight of 320.20 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine
PubChem CID102927780
Molecular FormulaC13H19BrFNO2
Molecular Weight320.20 g/mol
Exact Mass319.06
IUPAC Name1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine
SMILESCOCCOCCC(N)Cc1cccc(F)c1Br
InChIInChI=1S/C13H19BrFNO2/c1-17-7-8-18-6-5-11(16)9-10-3-2-4-12(15)13(10)14/h2-4,11H,5-9,16H2,1H3
InChIKeyIYIQDMBZRZCBMX-UHFFFAOYSA-N
XLogP2.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-yl]hydrazine
CID 102929724
4-(2-methoxyethoxy)-1-naphthalen-1-ylbutan-2-amine
CID 102927867
1-(2-bromo-5-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine
CID 102928014
1-(2-chloro-3-fluorophenyl)-3-(2-methoxyethoxy)propan-2-amine
CID 114032967
1-(3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine
CID 102857532
2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973298
1-(2-fluoro-3-methoxyphenyl)-4-propoxybutan-2-amine
CID 105180608
1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105172109
4-methoxy-1-naphthalen-1-ylbutan-2-amine
CID 61079778
1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine
CID 105020612
2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 114210580
1-(2-bromo-3-fluorophenyl)-3-methylheptan-2-amine
CID 114246520

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine (CID 102927780) is 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine is COCCOCCC(N)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine?
The InChIKey is IYIQDMBZRZCBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2/c1-17-7-8-18-6-5-11(16)9-10-3-2-4-12(15)13(10)14/h2-4,11H,5-9,16H2,1H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine?
1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine has a molecular weight of 320.20 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine is sourced from PubChem (CID 102927780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).