2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C16H24FN3O2 — CID 171298379

IUPAC2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESNc1cc(F)cc([C@H](C2CCOCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H24FN3O2/c17-12-9-13(16(21)14(18)10-12)15(11-1-7-22-8-2-11)20-5-3-19-4-6-20/h9-11,15,19,21H,1-8,18H2/t15-/m0/s1
InChIKeyYSRSRHMYSNGLOB-HNNXBMFYSA-N
MW309.38 g/mol
LogP1.49
Rot. Bonds3

About 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol

2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171298379) has the molecular formula C16H24FN3O2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171298379
Molecular FormulaC16H24FN3O2
Molecular Weight309.38 g/mol
Exact Mass309.19
IUPAC Name2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESNc1cc(F)cc([C@H](C2CCOCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H24FN3O2/c17-12-9-13(16(21)14(18)10-12)15(11-1-7-22-8-2-11)20-5-3-19-4-6-20/h9-11,15,19,21H,1-8,18H2/t15-/m0/s1
InChIKeyYSRSRHMYSNGLOB-HNNXBMFYSA-N
XLogP1.49
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-amino-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300852
2-amino-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-fluorophenol;dihydrochloride
CID 171300851
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220
2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol
CID 171257268
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171299018
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297739
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171298379) is 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is Nc1cc(F)cc([C@H](C2CCOCC2)N2CCNCC2)c1O.
What is the InChIKey of 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is YSRSRHMYSNGLOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c17-12-9-13(16(21)14(18)10-12)15(11-1-7-22-8-2-11)20-5-3-19-4-6-20/h9-11,15,19,21H,1-8,18H2/t15-/m0/s1.
What are the key properties of 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 309.38 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171298379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).