2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline

C9H9Br2FN2 — CID 131190603

IUPAC2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline
SMILESNc1c(Br)cc(Br)c(F)c1[C@@H]1CCN1
InChIInChI=1S/C9H9Br2FN2/c10-4-3-5(11)9(13)7(8(4)12)6-1-2-14-6/h3,6,14H,1-2,13H2/t6-/m0/s1
InChIKeyJVULUOKKAAQCRQ-LURJTMIESA-N
MW323.99 g/mol
LogP2.97
Rot. Bonds1

About 2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline

2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline (PubChem CID 131190603) has the molecular formula C9H9Br2FN2 and a molecular weight of 323.99 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline
PubChem CID131190603
Molecular FormulaC9H9Br2FN2
Molecular Weight323.99 g/mol
Exact Mass321.91
IUPAC Name2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline
SMILESNc1c(Br)cc(Br)c(F)c1[C@@H]1CCN1
InChIInChI=1S/C9H9Br2FN2/c10-4-3-5(11)9(13)7(8(4)12)6-1-2-14-6/h3,6,14H,1-2,13H2/t6-/m0/s1
InChIKeyJVULUOKKAAQCRQ-LURJTMIESA-N
XLogP2.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.99
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)azetidine
CID 130061365
2-(2,3,4,5,6-pentafluorophenyl)azetidine
CID 71751503
2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol
CID 130700324
(2S)-2-(2,3,5,6-tetrafluorophenyl)azetidine
CID 130618246
(2R)-2-(2-bromo-6-fluorophenyl)azetidine;hydrochloride
CID 171197230
3,5-difluoro-4-[(2S)-pyrrolidin-2-yl]aniline
CID 66518605
3,5-difluoro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66518606
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)piperidine
CID 117486174
(2S)-2-(2-bromo-4-fluorophenyl)azetidine
CID 131131441
(2S)-2-(2-bromo-5-fluorophenyl)azetidine
CID 130681917
(2S)-2-(2,6-difluoro-4-iodophenyl)azetidine
CID 130663816
3-[(2R)-azetidin-2-yl]-5-bromo-2-fluoro-4-methylpyridine
CID 130656179

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline (CID 131190603) is 2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline is Nc1c(Br)cc(Br)c(F)c1[C@@H]1CCN1.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline?
The InChIKey is JVULUOKKAAQCRQ-LURJTMIESA-N. The full InChI is InChI=1S/C9H9Br2FN2/c10-4-3-5(11)9(13)7(8(4)12)6-1-2-14-6/h3,6,14H,1-2,13H2/t6-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline?
2-[(2S)-azetidin-2-yl]-4,6-dibromo-3-fluoroaniline has a molecular weight of 323.99 g/mol, XLogP of 2.97, 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]-4,6-dibromo-3-fluoroaniline is sourced from PubChem (CID 131190603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).