1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate

C38H42Br2Cl2F6N4O3 — CID 159988442

IUPAC1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate
SMILESC.ClCCl.O.O=C(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)C(F)(F)F.OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H18BrF3N2O.C18H16BrF3N2O.CH2Cl2.CH4.H2O/c2*19-14-3-7-16(8-4-14)24-11-9-23(10-12-24)15-5-1-13(2-6-15)17(25)18(20,21)22;2-1-3;;/h1-8,17,25H,9-12H2;1-8H,9-12H2;1H2;1H4;1H2
InChIKeyPWJDJMVBLAJUNA-UHFFFAOYSA-N
MW947.48 g/mol
LogP10.12
Rot. Bonds6

About 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate

1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate (PubChem CID 159988442) has the molecular formula C38H42Br2Cl2F6N4O3 and a molecular weight of 947.48 g/mol. Its IUPAC name is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate.

Molecular Properties

Compound Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate
PubChem CID159988442
Molecular FormulaC38H42Br2Cl2F6N4O3
Molecular Weight947.48 g/mol
Exact Mass944.09
IUPAC Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate
SMILESC.ClCCl.O.O=C(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)C(F)(F)F.OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H18BrF3N2O.C18H16BrF3N2O.CH2Cl2.CH4.H2O/c2*19-14-3-7-16(8-4-14)24-11-9-23(10-12-24)15-5-1-13(2-6-15)17(25)18(20,21)22;2-1-3;;/h1-8,17,25H,9-12H2;1-8H,9-12H2;1H2;1H4;1H2
InChIKeyPWJDJMVBLAJUNA-UHFFFAOYSA-N
XLogP10.12
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.48
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate with MolForge

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Related Compounds

1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]ethanol
CID 137407146
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 117073334
1-(4-bromophenyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 67513524
[4-(4-bromophenyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 113077272
2,2,2-trifluoro-1-(6-piperidin-1-ylnaphthalen-2-yl)ethanol
CID 166536342
4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741691
3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid
CID 82124984
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704016
N-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(tert-butylamino)-4,4,4-trifluorobutanamide
CID 150280948

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate?
The IUPAC name of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate (CID 159988442) is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate.
What is the SMILES notation for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate?
The canonical SMILES for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate is C.ClCCl.O.O=C(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)C(F)(F)F.OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate?
The InChIKey is PWJDJMVBLAJUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O.C18H16BrF3N2O.CH2Cl2.CH4.H2O/c2*19-14-3-7-16(8-4-14)24-11-9-23(10-12-24)15-5-1-13(2-6-15)17(25)18(20,21)22;2-1-3;;/h1-8,17,25H,9-12H2;1-8H,9-12H2;1H2;1H4;1H2.
What are the key properties of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate?
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate has a molecular weight of 947.48 g/mol, XLogP of 10.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate is sourced from PubChem (CID 159988442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).