2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride

C10H13ClFNO — CID 171253734

IUPAC2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride
SMILESC=C[C@H](N)c1cc(C)cc(F)c1O.Cl
InChIInChI=1S/C10H12FNO.ClH/c1-3-9(12)7-4-6(2)5-8(11)10(7)13;/h3-5,9,13H,1,12H2,2H3;1H/t9-;/m0./s1
InChIKeyLRFWHLGHABKZIO-FVGYRXGTSA-N
MW217.67 g/mol
LogP2.45
Rot. Bonds2

About 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride

2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride (PubChem CID 171253734) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride
PubChem CID171253734
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC Name2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride
SMILESC=C[C@H](N)c1cc(C)cc(F)c1O.Cl
InChIInChI=1S/C10H12FNO.ClH/c1-3-9(12)7-4-6(2)5-8(11)10(7)13;/h3-5,9,13H,1,12H2,2H3;1H/t9-;/m0./s1
InChIKeyLRFWHLGHABKZIO-FVGYRXGTSA-N
XLogP2.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 52.45
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-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-4-methylphenol
CID 131052800
3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde
CID 87406046
2-[(R)-amino(cyclopropyl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257092
2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride
CID 171257243
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300679
2-amino-6-[(1S)-1-aminoprop-2-enyl]-4-fluorophenol
CID 130804785
6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride
CID 171253100
methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
CID 131420968
2,6-difluoro-4-methylphenol;rutherfordium
CID 59884291
2-(1-aminoprop-2-enyl)-4,6-dimethylaniline
CID 55282340
2-[(R)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253754
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257098

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride (CID 171253734) is 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride is C=C[C@H](N)c1cc(C)cc(F)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride?
The InChIKey is LRFWHLGHABKZIO-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12FNO.ClH/c1-3-9(12)7-4-6(2)5-8(11)10(7)13;/h3-5,9,13H,1,12H2,2H3;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride?
2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride has a molecular weight of 217.67 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride is sourced from PubChem (CID 171253734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).