2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol

C10H12FNO — CID 131165105

IUPAC2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol
SMILESCc1cc(O)c([C@@H]2CCN2)cc1F
InChIInChI=1S/C10H12FNO/c1-6-4-10(13)7(5-8(6)11)9-2-3-12-9/h4-5,9,12-13H,2-3H2,1H3/t9-/m0/s1
InChIKeyBBMJPNYJIPQXJE-VIFPVBQESA-N
MW181.21 g/mol
LogP1.87
Rot. Bonds1

About 2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol

2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol (PubChem CID 131165105) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol
PubChem CID131165105
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol
SMILESCc1cc(O)c([C@@H]2CCN2)cc1F
InChIInChI=1S/C10H12FNO/c1-6-4-10(13)7(5-8(6)11)9-2-3-12-9/h4-5,9,12-13H,2-3H2,1H3/t9-/m0/s1
InChIKeyBBMJPNYJIPQXJE-VIFPVBQESA-N
XLogP1.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenyl]methanol
CID 130607738
2-[(2S)-azetidin-2-yl]-4-fluorophenol
CID 55277686
5-chloro-4-fluoro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 66518714
(2R)-2-(3-fluoro-4-methylphenyl)azetidine
CID 130737796
(2R)-2-(2-fluoro-5-methylphenyl)azetidine;hydrochloride
CID 171197239
2-fluoro-4-methyl-5-piperidin-2-ylphenol
CID 84780709
3-[(2S)-azetidin-2-yl]-2,5-difluoro-4-methylphenol
CID 55271364
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
4-fluoro-5-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320372
4-chloro-5-fluoro-2-[(2S)-pyrrolidin-2-yl]phenol
CID 66518698
4-fluoro-2,5-dimethylphenol
CID 22627623
(2S)-2-(2-fluoro-3-methylphenyl)azetidine
CID 131182197

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol (CID 131165105) is 2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol is Cc1cc(O)c([C@@H]2CCN2)cc1F.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol?
The InChIKey is BBMJPNYJIPQXJE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12FNO/c1-6-4-10(13)7(5-8(6)11)9-2-3-12-9/h4-5,9,12-13H,2-3H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol?
2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol has a molecular weight of 181.21 g/mol, XLogP of 1.87, 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]-4-fluoro-5-methylphenol is sourced from PubChem (CID 131165105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).