2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride

C9H12ClFN2O — CID 171257243

IUPAC2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride
SMILESC=C[C@@H](N)c1cc(F)cc(N)c1O.Cl
InChIInChI=1S/C9H11FN2O.ClH/c1-2-7(11)6-3-5(10)4-8(12)9(6)13;/h2-4,7,13H,1,11-12H2;1H/t7-;/m1./s1
InChIKeyYHVLAEDHPOHERC-OGFXRTJISA-N
MW218.66 g/mol
LogP1.72
Rot. Bonds2

About 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride

2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride (PubChem CID 171257243) has the molecular formula C9H12ClFN2O and a molecular weight of 218.66 g/mol. Its IUPAC name is 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride
PubChem CID171257243
Molecular FormulaC9H12ClFN2O
Molecular Weight218.66 g/mol
Exact Mass218.06
IUPAC Name2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride
SMILESC=C[C@@H](N)c1cc(F)cc(N)c1O.Cl
InChIInChI=1S/C9H11FN2O.ClH/c1-2-7(11)6-3-5(10)4-8(12)9(6)13;/h2-4,7,13H,1,11-12H2;1H/t7-;/m1./s1
InChIKeyYHVLAEDHPOHERC-OGFXRTJISA-N
XLogP1.72
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[(1S)-1-aminoprop-2-enyl]-4-fluorophenol
CID 130804785
2-amino-6-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171257284
2-amino-6-[(1R)-1-amino-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171253901
2-amino-6-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluorophenol
CID 66511506
2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253734
(1R)-1-(2,3,5-trifluorophenyl)prop-2-en-1-amine
CID 55278217
2-amino-6-[(R)-amino(cyclobutyl)methyl]-4-fluorophenol;hydrochloride
CID 171257260
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
CID 171253945
methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171257246
(1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine
CID 130782154
1-(3,5-difluoro-2-methylphenyl)prop-2-en-1-amine
CID 55283662
(1R)-1-(3,5-difluoro-2-methylphenyl)prop-2-en-1-amine
CID 55291930

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride?
The IUPAC name of 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride (CID 171257243) is 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride.
What is the SMILES notation for 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride?
The canonical SMILES for 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride is C=C[C@@H](N)c1cc(F)cc(N)c1O.Cl.
What is the InChIKey of 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride?
The InChIKey is YHVLAEDHPOHERC-OGFXRTJISA-N. The full InChI is InChI=1S/C9H11FN2O.ClH/c1-2-7(11)6-3-5(10)4-8(12)9(6)13;/h2-4,7,13H,1,11-12H2;1H/t7-;/m1./s1.
What are the key properties of 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride?
2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride has a molecular weight of 218.66 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride is sourced from PubChem (CID 171257243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).