2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride

C11H14BrClFNO — CID 171257033

IUPAC2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
SMILESC=CCC[C@@H](N)c1cc(F)cc(Br)c1O.Cl
InChIInChI=1S/C11H13BrFNO.ClH/c1-2-3-4-10(14)8-5-7(13)6-9(12)11(8)15;/h2,5-6,10,15H,1,3-4,14H2;1H/t10-;/m1./s1
InChIKeyWPUTWMJNLSLOBD-HNCPQSOCSA-N
MW310.59 g/mol
LogP3.68
Rot. Bonds4

About 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride

2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride (PubChem CID 171257033) has the molecular formula C11H14BrClFNO and a molecular weight of 310.59 g/mol. Its IUPAC name is 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
PubChem CID171257033
Molecular FormulaC11H14BrClFNO
Molecular Weight310.59 g/mol
Exact Mass308.99
IUPAC Name2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
SMILESC=CCC[C@@H](N)c1cc(F)cc(Br)c1O.Cl
InChIInChI=1S/C11H13BrFNO.ClH/c1-2-3-4-10(14)8-5-7(13)6-9(12)11(8)15;/h2,5-6,10,15H,1,3-4,14H2;1H/t10-;/m1./s1
InChIKeyWPUTWMJNLSLOBD-HNCPQSOCSA-N
XLogP3.68
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
CID 171217191
2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride
CID 171257029
2-amino-6-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171257284
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257013
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride
CID 171257019
2-[(1R)-1-amino-2-hydroxyethyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253657
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
CID 130699524
2-[(1S)-1-aminopent-4-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171255499
2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257867
2-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171198968
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
(1S)-1-(3-bromo-5-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171223529

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride (CID 171257033) is 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride is C=CCC[C@@H](N)c1cc(F)cc(Br)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride?
The InChIKey is WPUTWMJNLSLOBD-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H13BrFNO.ClH/c1-2-3-4-10(14)8-5-7(13)6-9(12)11(8)15;/h2,5-6,10,15H,1,3-4,14H2;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride?
2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride has a molecular weight of 310.59 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride is sourced from PubChem (CID 171257033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).