2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol

C12H14BrF2NO2 — CID 171257853

IUPAC2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol
SMILESN[C@@H](c1c(O)c(Br)cc(F)c1F)C1CCOCC1
InChIInChI=1S/C12H14BrF2NO2/c13-7-5-8(14)10(15)9(12(7)17)11(16)6-1-3-18-4-2-6/h5-6,11,17H,1-4,16H2/t11-/m1/s1
InChIKeyDFVXFMTYWJYBFI-LLVKDONJSA-N
MW322.15 g/mol
LogP2.86
Rot. Bonds2

About 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol

2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol (PubChem CID 171257853) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol.

Molecular Properties

Compound Name2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol
PubChem CID171257853
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Name2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol
SMILESN[C@@H](c1c(O)c(Br)cc(F)c1F)C1CCOCC1
InChIInChI=1S/C12H14BrF2NO2/c13-7-5-8(14)10(15)9(12(7)17)11(16)6-1-3-18-4-2-6/h5-6,11,17H,1-4,16H2/t11-/m1/s1
InChIKeyDFVXFMTYWJYBFI-LLVKDONJSA-N
XLogP2.86
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
CID 171257846
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
CID 171256503
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
CID 171259053
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride
CID 171256582
(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
CID 66513152
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257580
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
CID 131256767
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
4-[(R)-amino(oxan-4-yl)methyl]-2-bromophenol
CID 131552717

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol?
The IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol (CID 171257853) is 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol.
What is the SMILES notation for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol?
The canonical SMILES for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol is N[C@@H](c1c(O)c(Br)cc(F)c1F)C1CCOCC1.
What is the InChIKey of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol?
The InChIKey is DFVXFMTYWJYBFI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c13-7-5-8(14)10(15)9(12(7)17)11(16)6-1-3-18-4-2-6/h5-6,11,17H,1-4,16H2/t11-/m1/s1.
What are the key properties of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol?
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol has a molecular weight of 322.15 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol is sourced from PubChem (CID 171257853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).