6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride

C9H10ClF2NO — CID 171253100

IUPAC6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride
SMILESC=C[C@H](N)c1ccc(F)c(F)c1O.Cl
InChIInChI=1S/C9H9F2NO.ClH/c1-2-7(12)5-3-4-6(10)8(11)9(5)13;/h2-4,7,13H,1,12H2;1H/t7-;/m0./s1
InChIKeyVYHZKHZXFAUUBQ-FJXQXJEOSA-N
MW221.63 g/mol
LogP2.28
Rot. Bonds2

About 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride

6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride (PubChem CID 171253100) has the molecular formula C9H10ClF2NO and a molecular weight of 221.63 g/mol. Its IUPAC name is 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride.

Molecular Properties

Compound Name6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride
PubChem CID171253100
Molecular FormulaC9H10ClF2NO
Molecular Weight221.63 g/mol
Exact Mass221.04
IUPAC Name6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride
SMILESC=C[C@H](N)c1ccc(F)c(F)c1O.Cl
InChIInChI=1S/C9H9F2NO.ClH/c1-2-7(12)5-3-4-6(10)8(11)9(5)13;/h2-4,7,13H,1,12H2;1H/t7-;/m0./s1
InChIKeyVYHZKHZXFAUUBQ-FJXQXJEOSA-N
XLogP2.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.63
LogP ≤ 52.28
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

6-[(1R)-1-aminoprop-2-enyl]-2-bromo-3-fluorophenol
CID 130894325
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098
(1R)-1-(2,3-difluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171204130
6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol
CID 130817233
3-[(1S)-1-aminoprop-2-enyl]benzene-1,2-diol
CID 130642432
6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol
CID 130747229
6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258574
2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253734
6-[(1R)-1-amino-3-methylbutyl]-2,3-difluorophenol;hydrochloride
CID 171256473
1-(2,4-difluorophenyl)prop-2-en-1-amine
CID 55283550
1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55282989
(1R)-1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55278051

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride?
The IUPAC name of 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride (CID 171253100) is 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride.
What is the SMILES notation for 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride?
The canonical SMILES for 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride is C=C[C@H](N)c1ccc(F)c(F)c1O.Cl.
What is the InChIKey of 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride?
The InChIKey is VYHZKHZXFAUUBQ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H9F2NO.ClH/c1-2-7(12)5-3-4-6(10)8(11)9(5)13;/h2-4,7,13H,1,12H2;1H/t7-;/m0./s1.
What are the key properties of 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride?
6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride has a molecular weight of 221.63 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride is sourced from PubChem (CID 171253100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).