(2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine

C10H9BrF3NO — CID 131406196

IUPAC(2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine
SMILESFC(F)(F)Oc1cc(Br)cc([C@@H]2CCN2)c1
InChIInChI=1S/C10H9BrF3NO/c11-7-3-6(9-1-2-15-9)4-8(5-7)16-10(12,13)14/h3-5,9,15H,1-2H2/t9-/m0/s1
InChIKeyMTNIVTQXCPGMFN-VIFPVBQESA-N
MW296.09 g/mol
LogP3.38
Rot. Bonds2

About (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine

(2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine (PubChem CID 131406196) has the molecular formula C10H9BrF3NO and a molecular weight of 296.09 g/mol. Its IUPAC name is (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine.

Molecular Properties

Compound Name(2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine
PubChem CID131406196
Molecular FormulaC10H9BrF3NO
Molecular Weight296.09 g/mol
Exact Mass294.98
IUPAC Name(2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine
SMILESFC(F)(F)Oc1cc(Br)cc([C@@H]2CCN2)c1
InChIInChI=1S/C10H9BrF3NO/c11-7-3-6(9-1-2-15-9)4-8(5-7)16-10(12,13)14/h3-5,9,15H,1-2H2/t9-/m0/s1
InChIKeyMTNIVTQXCPGMFN-VIFPVBQESA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-bromo-5-(trifluoromethyl)phenyl]azetidine
CID 131505510
(2S)-2-(3-bromo-5-fluorophenyl)azetidine
CID 130705750
3-(azetidin-2-yl)-5-bromobenzonitrile
CID 130043935
3-[(2S)-azetidin-2-yl]-5-bromobenzonitrile
CID 131182246
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
3-bromo-N-cyclohexyl-5-(trifluoromethoxy)aniline
CID 172649953
(2R)-2-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine;hydrochloride
CID 171197328
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methylpiperidine
CID 172648437
(R)-[3-bromo-5-(trifluoromethoxy)phenyl]-cyclobutylmethanamine;hydrochloride
CID 171208272
(2S)-2-(4-bromophenyl)azetidine
CID 91980119
3-[3-bromo-5-(trifluoromethoxy)phenyl]azetidin-3-amine
CID 166608882
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine
CID 172648439

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine?
The IUPAC name of (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine (CID 131406196) is (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine.
What is the SMILES notation for (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine?
The canonical SMILES for (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine is FC(F)(F)Oc1cc(Br)cc([C@@H]2CCN2)c1.
What is the InChIKey of (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine?
The InChIKey is MTNIVTQXCPGMFN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9BrF3NO/c11-7-3-6(9-1-2-15-9)4-8(5-7)16-10(12,13)14/h3-5,9,15H,1-2H2/t9-/m0/s1.
What are the key properties of (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine?
(2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine has a molecular weight of 296.09 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-bromo-5-(trifluoromethoxy)phenyl]azetidine is sourced from PubChem (CID 131406196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).