(2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride

C10H12BrClFN — CID 171196789

IUPAC(2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride
SMILESCc1cc(Br)cc([C@@H]2CCN2)c1F.Cl
InChIInChI=1S/C10H11BrFN.ClH/c1-6-4-7(11)5-8(10(6)12)9-2-3-13-9;/h4-5,9,13H,2-3H2,1H3;1H/t9-;/m0./s1
InChIKeyPOXCZUVNZIUBSX-FVGYRXGTSA-N
MW280.57 g/mol
LogP3.35
Rot. Bonds1

About (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride

(2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride (PubChem CID 171196789) has the molecular formula C10H12BrClFN and a molecular weight of 280.57 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride
PubChem CID171196789
Molecular FormulaC10H12BrClFN
Molecular Weight280.57 g/mol
Exact Mass278.98
IUPAC Name(2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride
SMILESCc1cc(Br)cc([C@@H]2CCN2)c1F.Cl
InChIInChI=1S/C10H11BrFN.ClH/c1-6-4-7(11)5-8(10(6)12)9-2-3-13-9;/h4-5,9,13H,2-3H2,1H3;1H/t9-;/m0./s1
InChIKeyPOXCZUVNZIUBSX-FVGYRXGTSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(2-fluoro-3-methylphenyl)azetidine
CID 131182197
4-bromo-2-methyl-6-pyrrolidin-2-ylphenol
CID 117393322
(2R)-2-(2-fluoro-5-methylphenyl)azetidine;hydrochloride
CID 171197239
2-(5-bromo-2-methoxy-3-methylphenyl)pyrrolidine
CID 117428409
(2S)-2-(5-bromo-2-methoxyphenyl)azetidine;hydrochloride
CID 171196708
(2R)-2-(2-bromo-4-fluorophenyl)azetidine;hydrochloride
CID 171197171
2-[(2S)-azetidin-2-yl]-4-bromo-6-methoxyphenol
CID 130699449
2-[(2R)-azetidin-2-yl]-4-bromo-6-(trifluoromethyl)phenol
CID 131498458
(2S)-2-(3-bromo-5-fluorophenyl)azetidine
CID 130705750
2-[(2R)-azetidin-2-yl]-4-bromo-6-chlorophenol
CID 130673866
2-[(2S)-azetidin-2-yl]-4-fluoro-5-methylphenol
CID 131165105
(S)-(5-bromo-2-fluoro-3-methylphenyl)-cyclopentylmethanamine;hydrochloride
CID 171224555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride?
The IUPAC name of (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride (CID 171196789) is (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride.
What is the SMILES notation for (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride?
The canonical SMILES for (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride is Cc1cc(Br)cc([C@@H]2CCN2)c1F.Cl.
What is the InChIKey of (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride?
The InChIKey is POXCZUVNZIUBSX-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11BrFN.ClH/c1-6-4-7(11)5-8(10(6)12)9-2-3-13-9;/h4-5,9,13H,2-3H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride?
(2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride has a molecular weight of 280.57 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride is sourced from PubChem (CID 171196789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).