2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol

C9H8BrF2NO — CID 130700324

IUPAC2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol
SMILESOc1c(F)c(F)cc(Br)c1[C@@H]1CCN1
InChIInChI=1S/C9H8BrF2NO/c10-4-3-5(11)8(12)9(14)7(4)6-1-2-13-6/h3,6,13-14H,1-2H2/t6-/m0/s1
InChIKeyQYTGURDGQYQAIT-LURJTMIESA-N
MW264.07 g/mol
LogP2.47
Rot. Bonds1

About 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol

2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol (PubChem CID 130700324) has the molecular formula C9H8BrF2NO and a molecular weight of 264.07 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol
PubChem CID130700324
Molecular FormulaC9H8BrF2NO
Molecular Weight264.07 g/mol
Exact Mass262.98
IUPAC Name2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol
SMILESOc1c(F)c(F)cc(Br)c1[C@@H]1CCN1
InChIInChI=1S/C9H8BrF2NO/c10-4-3-5(11)8(12)9(14)7(4)6-1-2-13-6/h3,6,13-14H,1-2H2/t6-/m0/s1
InChIKeyQYTGURDGQYQAIT-LURJTMIESA-N
XLogP2.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,3,5,6-tetrafluorophenyl)azetidine
CID 130618246
5-bromo-3-fluoro-4-piperidin-2-ylbenzene-1,2-diol
CID 117468272
2-(3-bromo-2,6-difluorophenyl)azetidine
CID 130061365
2-(2,3,4,5,6-pentafluorophenyl)azetidine
CID 71751503
2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline
CID 131190603
2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol
CID 130912925
2-(azetidin-2-yl)-6-bromo-4-fluorophenol
CID 131124098
2-[(2R)-azetidin-2-yl]-6-bromo-4-fluorophenol
CID 130983518
3-[(2S)-azetidin-2-yl]-2,5-difluoro-4-methylphenol
CID 55271364
6-bromo-3,4-difluoro-2-(piperidin-4-ylmethyl)phenol
CID 117491239
(2R)-2-(2-bromo-6-fluorophenyl)azetidine;hydrochloride
CID 171197230
2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol
CID 130859989

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol (CID 130700324) is 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol is Oc1c(F)c(F)cc(Br)c1[C@@H]1CCN1.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol?
The InChIKey is QYTGURDGQYQAIT-LURJTMIESA-N. The full InChI is InChI=1S/C9H8BrF2NO/c10-4-3-5(11)8(12)9(14)7(4)6-1-2-13-6/h3,6,13-14H,1-2H2/t6-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol?
2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol has a molecular weight of 264.07 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol is sourced from PubChem (CID 130700324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).