4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol

C12H13BrFNO — CID 104583639

IUPAC4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol
SMILESCC#CCNC(C)c1cc(Br)cc(F)c1O
InChIInChI=1S/C12H13BrFNO/c1-3-4-5-15-8(2)10-6-9(13)7-11(14)12(10)16/h6-8,15-16H,5H2,1-2H3
InChIKeySXFCLQRJPUXDAQ-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.97
Rot. Bonds3

About 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol

4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol (PubChem CID 104583639) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol.

Molecular Properties

Compound Name4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol
PubChem CID104583639
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol
SMILESCC#CCNC(C)c1cc(Br)cc(F)c1O
InChIInChI=1S/C12H13BrFNO/c1-3-4-5-15-8(2)10-6-9(13)7-11(14)12(10)16/h6-8,15-16H,5H2,1-2H3
InChIKeySXFCLQRJPUXDAQ-UHFFFAOYSA-N
XLogP2.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
2-(1-aminopropan-2-yl)-4-bromo-6-fluorophenol
CID 83900254
2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol
CID 104581528
N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine
CID 115897017
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-6-fluorophenol
CID 66515526
N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine
CID 115865718
2,4-dibromo-6-[1-(3-fluoropropylamino)ethyl]phenol
CID 104583430
2,4-difluoro-6-[1-(2-hydroxyethylamino)ethyl]phenol
CID 104581588
N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine
CID 115897018
methyl (2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate
CID 131264522
N-[1-(3-fluoro-4-pyridinyl)ethyl]but-2-yn-1-amine
CID 130616226
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171256718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol?
The IUPAC name of 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol (CID 104583639) is 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol.
What is the SMILES notation for 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol?
The canonical SMILES for 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol is CC#CCNC(C)c1cc(Br)cc(F)c1O.
What is the InChIKey of 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol?
The InChIKey is SXFCLQRJPUXDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-3-4-5-15-8(2)10-6-9(13)7-11(14)12(10)16/h6-8,15-16H,5H2,1-2H3.
What are the key properties of 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol?
4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol has a molecular weight of 286.14 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol is sourced from PubChem (CID 104583639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).