4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine

C11H15BrFNO — CID 83234496

IUPAC4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
SMILESCNCCCCOc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO/c1-14-6-2-3-7-15-9-4-5-11(13)10(12)8-9/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyBTVNHEZZPRTIMN-UHFFFAOYSA-N
MW276.15 g/mol
LogP2.97
Rot. Bonds6

About 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine

4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine (PubChem CID 83234496) has the molecular formula C11H15BrFNO and a molecular weight of 276.15 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
PubChem CID83234496
Molecular FormulaC11H15BrFNO
Molecular Weight276.15 g/mol
Exact Mass275.03
IUPAC Name4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
SMILESCNCCCCOc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO/c1-14-6-2-3-7-15-9-4-5-11(13)10(12)8-9/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyBTVNHEZZPRTIMN-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 52.97
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

6-(4-bromo-3-fluorophenoxy)-N-methylhexan-1-amine
CID 65201441
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
3-(3-bromo-4-fluorophenoxy)propane-1-thiol
CID 83238330
2-bromo-1-fluoro-4-(3-phenoxypropoxy)benzene
CID 83231410
3-(3-bromo-4-fluorophenoxy)-N-methylpropanamide
CID 83232920
N-[2-(3-bromo-4-fluorophenoxy)ethyl]-4-methylaniline
CID 83235093
N-[3-(3-bromo-4-fluorophenoxy)propyl]cyclopentanamine
CID 83234514
6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine
CID 10133896
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
4-(3-bromo-4-fluorophenoxy)butane-1-sulfonyl chloride
CID 83234939

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine?
The IUPAC name of 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine (CID 83234496) is 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine.
What is the SMILES notation for 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine?
The canonical SMILES for 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine is CNCCCCOc1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine?
The InChIKey is BTVNHEZZPRTIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO/c1-14-6-2-3-7-15-9-4-5-11(13)10(12)8-9/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine?
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine has a molecular weight of 276.15 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine is sourced from PubChem (CID 83234496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).