(2S)-2-(3-bromo-4-iodophenyl)azetidine

C9H9BrIN — CID 131098153

IUPAC(2S)-2-(3-bromo-4-iodophenyl)azetidine
SMILESBrc1cc([C@@H]2CCN2)ccc1I
InChIInChI=1S/C9H9BrIN/c10-7-5-6(1-2-8(7)11)9-3-4-12-9/h1-2,5,9,12H,3-4H2/t9-/m0/s1
InChIKeySOUXXOJUZDSQQM-VIFPVBQESA-N
MW337.99 g/mol
LogP3.09
Rot. Bonds1

About (2S)-2-(3-bromo-4-iodophenyl)azetidine

(2S)-2-(3-bromo-4-iodophenyl)azetidine (PubChem CID 131098153) has the molecular formula C9H9BrIN and a molecular weight of 337.99 g/mol. Its IUPAC name is (2S)-2-(3-bromo-4-iodophenyl)azetidine.

Molecular Properties

Compound Name(2S)-2-(3-bromo-4-iodophenyl)azetidine
PubChem CID131098153
Molecular FormulaC9H9BrIN
Molecular Weight337.99 g/mol
Exact Mass336.90
IUPAC Name(2S)-2-(3-bromo-4-iodophenyl)azetidine
SMILESBrc1cc([C@@H]2CCN2)ccc1I
InChIInChI=1S/C9H9BrIN/c10-7-5-6(1-2-8(7)11)9-3-4-12-9/h1-2,5,9,12H,3-4H2/t9-/m0/s1
InChIKeySOUXXOJUZDSQQM-VIFPVBQESA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.99
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-azetidin-2-yl]-2-iodophenol
CID 131093633
(2R)-2-(3-ethyl-4-iodophenyl)azetidine
CID 130618165
2-(4-bromo-3-iodophenyl)pyrrolidine
CID 130043760
5-[(2S)-azetidin-2-yl]-2-iodobenzoic acid
CID 130744353
(2S)-2-(4-bromophenyl)azetidine
CID 91980119
2-bromo-4-[(2R)-pyrrolidin-2-yl]phenol
CID 66519672
2-(3-bromo-4-chlorophenyl)pyrrolidine
CID 53403563
2-bromo-4-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171195910
2-bromo-5-[(2R)-piperidin-2-yl]phenol
CID 130699877
(2S)-2-(3-bromo-4-chlorophenyl)pyrrolidine;hydrochloride
CID 171196289
2-(3-bromo-4-chlorophenyl)azepane
CID 107998182
2-(3-bromo-4-cyclohexylphenyl)pyrrolidine
CID 117493208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-4-iodophenyl)azetidine?
The IUPAC name of (2S)-2-(3-bromo-4-iodophenyl)azetidine (CID 131098153) is (2S)-2-(3-bromo-4-iodophenyl)azetidine.
What is the SMILES notation for (2S)-2-(3-bromo-4-iodophenyl)azetidine?
The canonical SMILES for (2S)-2-(3-bromo-4-iodophenyl)azetidine is Brc1cc([C@@H]2CCN2)ccc1I.
What is the InChIKey of (2S)-2-(3-bromo-4-iodophenyl)azetidine?
The InChIKey is SOUXXOJUZDSQQM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H9BrIN/c10-7-5-6(1-2-8(7)11)9-3-4-12-9/h1-2,5,9,12H,3-4H2/t9-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-4-iodophenyl)azetidine?
(2S)-2-(3-bromo-4-iodophenyl)azetidine has a molecular weight of 337.99 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-4-iodophenyl)azetidine is sourced from PubChem (CID 131098153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).