2-(4-aminobutyl)-4-bromo-5-fluorophenol

C10H13BrFNO — CID 117409491

IUPAC2-(4-aminobutyl)-4-bromo-5-fluorophenol
SMILESNCCCCc1cc(Br)c(F)cc1O
InChIInChI=1S/C10H13BrFNO/c11-8-5-7(3-1-2-4-13)10(14)6-9(8)12/h5-6,14H,1-4,13H2
InChIKeyVZQXGLNGUDYKBX-UHFFFAOYSA-N
MW262.12 g/mol
LogP2.58
Rot. Bonds4

About 2-(4-aminobutyl)-4-bromo-5-fluorophenol

2-(4-aminobutyl)-4-bromo-5-fluorophenol (PubChem CID 117409491) has the molecular formula C10H13BrFNO and a molecular weight of 262.12 g/mol. Its IUPAC name is 2-(4-aminobutyl)-4-bromo-5-fluorophenol.

Molecular Properties

Compound Name2-(4-aminobutyl)-4-bromo-5-fluorophenol
PubChem CID117409491
Molecular FormulaC10H13BrFNO
Molecular Weight262.12 g/mol
Exact Mass261.02
IUPAC Name2-(4-aminobutyl)-4-bromo-5-fluorophenol
SMILESNCCCCc1cc(Br)c(F)cc1O
InChIInChI=1S/C10H13BrFNO/c11-8-5-7(3-1-2-4-13)10(14)6-9(8)12/h5-6,14H,1-4,13H2
InChIKeyVZQXGLNGUDYKBX-UHFFFAOYSA-N
XLogP2.58
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropyl)-4-bromo-5-fluorophenol
CID 83900240
2-(4-aminobutyl)-4,5-difluorophenol
CID 117289972
4-(5-bromo-4-fluoro-2-hydroxyphenyl)butanoic acid
CID 83904474
2-(3-aminopropyl)-4-bromo-5-methoxyphenol
CID 117403912
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
3-(4-bromo-2,5-difluorophenyl)propan-1-amine
CID 84803842
4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
CID 117419034
2-(3-aminopropyl)-4-bromo-5-propan-2-ylphenol
CID 117433020
3-(4-aminobutyl)-6-bromonaphthalen-2-ol
CID 117474498
4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine
CID 117437788
3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol
CID 117445578
3-(4-aminobutyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117313250

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-4-bromo-5-fluorophenol?
The IUPAC name of 2-(4-aminobutyl)-4-bromo-5-fluorophenol (CID 117409491) is 2-(4-aminobutyl)-4-bromo-5-fluorophenol.
What is the SMILES notation for 2-(4-aminobutyl)-4-bromo-5-fluorophenol?
The canonical SMILES for 2-(4-aminobutyl)-4-bromo-5-fluorophenol is NCCCCc1cc(Br)c(F)cc1O.
What is the InChIKey of 2-(4-aminobutyl)-4-bromo-5-fluorophenol?
The InChIKey is VZQXGLNGUDYKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO/c11-8-5-7(3-1-2-4-13)10(14)6-9(8)12/h5-6,14H,1-4,13H2.
What are the key properties of 2-(4-aminobutyl)-4-bromo-5-fluorophenol?
2-(4-aminobutyl)-4-bromo-5-fluorophenol has a molecular weight of 262.12 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-4-bromo-5-fluorophenol is sourced from PubChem (CID 117409491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).