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

C12H15F2NO2 — CID 171256503

IUPAC2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
SMILESN[C@@H](c1c(F)ccc(F)c1O)C1CCOCC1
InChIInChI=1S/C12H15F2NO2/c13-8-1-2-9(14)12(16)10(8)11(15)7-3-5-17-6-4-7/h1-2,7,11,16H,3-6,15H2/t11-/m1/s1
InChIKeyAJECAJDYICDGAC-LLVKDONJSA-N
MW243.25 g/mol
LogP2.10
Rot. Bonds2

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

2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol (PubChem CID 171256503) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol.

Molecular Properties

Compound Name2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
PubChem CID171256503
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
SMILESN[C@@H](c1c(F)ccc(F)c1O)C1CCOCC1
InChIInChI=1S/C12H15F2NO2/c13-8-1-2-9(14)12(16)10(8)11(15)7-3-5-17-6-4-7/h1-2,7,11,16H,3-6,15H2/t11-/m1/s1
InChIKeyAJECAJDYICDGAC-LLVKDONJSA-N
XLogP2.10
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171242784
(S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine
CID 171242907
2-[(R)-amino(cyclopropyl)methyl]-6-chloro-3-fluorophenol
CID 130748681
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171257853
2-[(R)-amino(cyclopropyl)methyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257306
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
2-[(R)-amino(cyclobutyl)methyl]-3-fluoro-6-methylphenol
CID 131448433
(R)-oxan-4-yl-(2,3,4-trifluorophenyl)methanamine
CID 171248262
3-[(R)-amino(cyclopropyl)methyl]-4-fluoro-2-hydroxybenzoic acid
CID 171258705
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol?
The IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol (CID 171256503) is 2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol.
What is the SMILES notation for 2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol?
The canonical SMILES for 2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol is N[C@@H](c1c(F)ccc(F)c1O)C1CCOCC1.
What is the InChIKey of 2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol?
The InChIKey is AJECAJDYICDGAC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15F2NO2/c13-8-1-2-9(14)12(16)10(8)11(15)7-3-5-17-6-4-7/h1-2,7,11,16H,3-6,15H2/t11-/m1/s1.
What are the key properties of 2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol?
2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol has a molecular weight of 243.25 g/mol, XLogP of 2.10, 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]-3,6-difluorophenol is sourced from PubChem (CID 171256503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).