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

C20H20Br2Cl3F3N2 — CID 156565967

IUPAC3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride
SMILESCl.Clc1cc(Br)ccc1C1CNC1.FC(F)(F)CN1CC(c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C11H10BrClF3N.C9H9BrClN.ClH/c12-8-1-2-9(10(13)3-8)7-4-17(5-7)6-11(14,15)16;10-7-1-2-8(9(11)3-7)6-4-12-5-6;/h1-3,7H,4-6H2;1-3,6,12H,4-5H2;1H
InChIKeyBVNFLADXHJELEQ-UHFFFAOYSA-N
MW611.56 g/mol
LogP7.28
Rot. Bonds3

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

3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride (PubChem CID 156565967) has the molecular formula C20H20Br2Cl3F3N2 and a molecular weight of 611.56 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride
PubChem CID156565967
Molecular FormulaC20H20Br2Cl3F3N2
Molecular Weight611.56 g/mol
Exact Mass607.90
IUPAC Name3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride
SMILESCl.Clc1cc(Br)ccc1C1CNC1.FC(F)(F)CN1CC(c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C11H10BrClF3N.C9H9BrClN.ClH/c12-8-1-2-9(10(13)3-8)7-4-17(5-7)6-11(14,15)16;10-7-1-2-8(9(11)3-7)6-4-12-5-6;/h1-3,7H,4-6H2;1-3,6,12H,4-5H2;1H
InChIKeyBVNFLADXHJELEQ-UHFFFAOYSA-N
XLogP7.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.56
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine
CID 156565968
4-[2-[4-[(4-Bromo-2-chlorophenyl)-difluoromethyl]phenyl]ethyl]piperidine
CID 171082044
3-(4-Bromo-2-chlorophenyl)-1-(1,2,2-trifluoroethyl)azetidine
CID 175358030
2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-ethylpropan-1-amine
CID 79433071
2-(4-bromophenyl)-3-(2-chloro-6-fluorophenyl)-N-ethylpropan-1-amine
CID 79433080
3-(4-Bromophenyl)-4-(2-chloro-6-fluorophenyl)piperidine
CID 79433642
3-(4-bromo-2-fluorophenyl)-2-(2-chlorophenyl)-N-ethylpropan-1-amine
CID 79436039
4-(4-Bromo-2-fluorophenyl)-3-(2-chlorophenyl)piperidine
CID 79438955
2-(4-bromophenyl)-3-(2-chloro-6-fluorophenyl)-N-methylpropan-1-amine
CID 79442103
2-(4-bromophenyl)-3-(2-chloro-4-fluorophenyl)-N-methylpropan-1-amine
CID 79442245
3-(4-bromo-2-fluorophenyl)-2-(2-chlorophenyl)-N-methylpropan-1-amine
CID 79449132
4-(4-Bromo-3-fluorophenyl)-3-(2-chlorophenyl)piperidine
CID 81442131

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride (CID 156565967) is 3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride is Cl.Clc1cc(Br)ccc1C1CNC1.FC(F)(F)CN1CC(c2ccc(Br)cc2Cl)C1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride?
The InChIKey is BVNFLADXHJELEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF3N.C9H9BrClN.ClH/c12-8-1-2-9(10(13)3-8)7-4-17(5-7)6-11(14,15)16;10-7-1-2-8(9(11)3-7)6-4-12-5-6;/h1-3,7H,4-6H2;1-3,6,12H,4-5H2;1H.
What are the key properties of 3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride?
3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride has a molecular weight of 611.56 g/mol, XLogP of 7.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)azetidine;3-(4-bromo-2-chlorophenyl)-1-(2,2,2-trifluoroethyl)azetidine;hydrochloride is sourced from PubChem (CID 156565967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).