2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride

C9H13ClFNO2 — CID 171205435

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@H](N)CO)c1O.Cl
InChIInChI=1S/C9H12FNO2.ClH/c1-5-2-6(10)3-7(9(5)13)8(11)4-12;/h2-3,8,12-13H,4,11H2,1H3;1H/t8-;/m1./s1
InChIKeyOVQCFVUFLHJSOM-DDWIOCJRSA-N
MW221.66 g/mol
LogP1.25
Rot. Bonds2

About 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride

2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride (PubChem CID 171205435) has the molecular formula C9H13ClFNO2 and a molecular weight of 221.66 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
PubChem CID171205435
Molecular FormulaC9H13ClFNO2
Molecular Weight221.66 g/mol
Exact Mass221.06
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@H](N)CO)c1O.Cl
InChIInChI=1S/C9H12FNO2.ClH/c1-5-2-6(10)3-7(9(5)13)8(11)4-12;/h2-3,8,12-13H,4,11H2,1H3;1H/t8-;/m1./s1
InChIKeyOVQCFVUFLHJSOM-DDWIOCJRSA-N
XLogP1.25
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205440
2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205406
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171224987
2-amino-6-[(1R)-1-amino-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171253901
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
2-[(1R)-1-amino-2-hydroxyethyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253657
ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171225009
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
2-[(1R)-1-amino-2-hydroxyethyl]-4-fluoro-6-methoxyphenol
CID 66514040
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258458
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
2-[(R)-amino(cyclopropyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205419

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride (CID 171205435) is 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride is Cc1cc(F)cc([C@H](N)CO)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride?
The InChIKey is OVQCFVUFLHJSOM-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H12FNO2.ClH/c1-5-2-6(10)3-7(9(5)13)8(11)4-12;/h2-3,8,12-13H,4,11H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride?
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride has a molecular weight of 221.66 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171205435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).