2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride

C11H17ClFNO2 — CID 171205440

IUPAC2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@H](N)CCCO)c1O.Cl
InChIInChI=1S/C11H16FNO2.ClH/c1-7-5-8(12)6-9(11(7)15)10(13)3-2-4-14;/h5-6,10,14-15H,2-4,13H2,1H3;1H/t10-;/m1./s1
InChIKeyACCBOVBXLHXWSR-HNCPQSOCSA-N
MW249.71 g/mol
LogP2.03
Rot. Bonds4

About 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride

2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride (PubChem CID 171205440) has the molecular formula C11H17ClFNO2 and a molecular weight of 249.71 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride
PubChem CID171205440
Molecular FormulaC11H17ClFNO2
Molecular Weight249.71 g/mol
Exact Mass249.09
IUPAC Name2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@H](N)CCCO)c1O.Cl
InChIInChI=1S/C11H16FNO2.ClH/c1-7-5-8(12)6-9(11(7)15)10(13)3-2-4-14;/h5-6,10,14-15H,2-4,13H2,1H3;1H/t10-;/m1./s1
InChIKeyACCBOVBXLHXWSR-HNCPQSOCSA-N
XLogP2.03
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.71
LogP ≤ 52.03
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-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205406
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205435
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171224987
2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride
CID 171212526
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171225009
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257013
4-amino-4-(2,5-difluorophenyl)butan-1-ol
CID 116861415
(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride
CID 171229471
2-[(R)-amino(cyclopropyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205419
2-[(1R)-1-amino-4-hydroxybutyl]-5-fluorophenol
CID 55265560

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride (CID 171205440) is 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride is Cc1cc(F)cc([C@H](N)CCCO)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride?
The InChIKey is ACCBOVBXLHXWSR-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H16FNO2.ClH/c1-7-5-8(12)6-9(11(7)15)10(13)3-2-4-14;/h5-6,10,14-15H,2-4,13H2,1H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride?
2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride has a molecular weight of 249.71 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171205440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).