3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine

C11H10BrClF3N — CID 175358030

IUPAC3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine
SMILESFC(F)C(F)N1CC(c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C11H10BrClF3N/c12-7-1-2-8(9(13)3-7)6-4-17(5-6)11(16)10(14)15/h1-3,6,10-11H,4-5H2
InChIKeyWVYMKEVGXVVDRK-UHFFFAOYSA-N
MW328.56 g/mol
LogP4.06
Rot. Bonds3

About 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine

3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine (PubChem CID 175358030) has the molecular formula C11H10BrClF3N and a molecular weight of 328.56 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine
PubChem CID175358030
Molecular FormulaC11H10BrClF3N
Molecular Weight328.56 g/mol
Exact Mass326.96
IUPAC Name3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine
SMILESFC(F)C(F)N1CC(c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C11H10BrClF3N/c12-7-1-2-8(9(13)3-7)6-4-17(5-6)11(16)10(14)15/h1-3,6,10-11H,4-5H2
InChIKeyWVYMKEVGXVVDRK-UHFFFAOYSA-N
XLogP4.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine hydrochloride
CID 134690956
[2-(4-Bromo-2-chlorophenyl)ethyl]dimethylamine
CID 164751067
2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine
CID 83236350
3-(4-Bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride
CID 156565967
3-(4-Bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine
CID 156565968
3-[(4-Bromophenyl)-chloromethyl]-1-(3-fluoropropyl)azetidine
CID 163262261
3-[(4-Bromophenyl)methyl]-1-(3,3,3-trifluoropropyl)azetidine
CID 163262265
3-[(4-Bromophenyl)-difluoromethyl]-1-(3-fluoropropyl)azetidine
CID 163262497
N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 60998234
1-(4-Bromo-2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103312283
1-(4-bromo-2-chlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
CID 103312284
3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine
CID 103517095

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine (CID 175358030) is 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine is FC(F)C(F)N1CC(c2ccc(Br)cc2Cl)C1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine?
The InChIKey is WVYMKEVGXVVDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF3N/c12-7-1-2-8(9(13)3-7)6-4-17(5-6)11(16)10(14)15/h1-3,6,10-11H,4-5H2.
What are the key properties of 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine?
3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine has a molecular weight of 328.56 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine is sourced from PubChem (CID 175358030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).