dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine

C49H70BrCl2F9K2N6O7 — CID 161179154

IUPACdipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESC.CC(C)(C)OC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.ClCCl.FC(F)(F)c1cccc(CBr)c1.FC(F)(F)c1cccc(CN2CCNCC2)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C17H23F3N2O2.C12H15F3N2.C9H18N2O2.C8H6BrF3.CH2Cl2.CH2O3.CH4.2K.H/c1-16(2,3)24-15(23)22-9-7-21(8-10-22)12-13-5-4-6-14(11-13)17(18,19)20;13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-6-2-1-3-7(4-6)8(10,11)12;2-1-3;2-1-4-3;;;;/h4-6,11H,7-10,12H2,1-3H3;1-3,8,16H,4-7,9H2;10H,4-7H2,1-3H3;1-4H,5H2;1H2;1,3H;1H4;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyLAFSEDQBKSEKKR-UHFFFAOYSA-M
MW1255.12 g/mol
LogP4.91
Rot. Bonds6

About dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine

dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 161179154) has the molecular formula C49H70BrCl2F9K2N6O7 and a molecular weight of 1255.12 g/mol. Its IUPAC name is dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Namedipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID161179154
Molecular FormulaC49H70BrCl2F9K2N6O7
Molecular Weight1255.12 g/mol
Exact Mass1252.30
IUPAC Namedipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESC.CC(C)(C)OC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.ClCCl.FC(F)(F)c1cccc(CBr)c1.FC(F)(F)c1cccc(CN2CCNCC2)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C17H23F3N2O2.C12H15F3N2.C9H18N2O2.C8H6BrF3.CH2Cl2.CH2O3.CH4.2K.H/c1-16(2,3)24-15(23)22-9-7-21(8-10-22)12-13-5-4-6-14(11-13)17(18,19)20;13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-6-2-1-3-7(4-6)8(10,11)12;2-1-3;2-1-4-3;;;;/h4-6,11H,7-10,12H2,1-3H3;1-3,8,16H,4-7,9H2;10H,4-7H2,1-3H3;1-4H,5H2;1H2;1,3H;1H4;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyLAFSEDQBKSEKKR-UHFFFAOYSA-M
XLogP4.91
TPSA138.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.12
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
tert-butyl 4-[[3-(1-formyloxycyclopropyl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;[1-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]cyclopropyl] formate
CID 162011189
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
CID 158128069
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride
CID 159726415
ditert-butyl 10-[[3-[[4,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-5-(bromomethyl)phenyl]methyl]-6-[(2-methylpropan-2-yl)oxy]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
CID 123849328
tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 159764527
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine (CID 161179154) is dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine is C.CC(C)(C)OC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.ClCCl.FC(F)(F)c1cccc(CBr)c1.FC(F)(F)c1cccc(CN2CCNCC2)c1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is LAFSEDQBKSEKKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23F3N2O2.C12H15F3N2.C9H18N2O2.C8H6BrF3.CH2Cl2.CH2O3.CH4.2K.H/c1-16(2,3)24-15(23)22-9-7-21(8-10-22)12-13-5-4-6-14(11-13)17(18,19)20;13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-6-2-1-3-7(4-6)8(10,11)12;2-1-3;2-1-4-3;;;;/h4-6,11H,7-10,12H2,1-3H3;1-3,8,16H,4-7,9H2;10H,4-7H2,1-3H3;1-4H,5H2;1H2;1,3H;1H4;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine?
dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 1255.12 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-(bromomethyl)-3-(trifluoromethyl)benzene;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;dichloromethane;hydride;methane;oxido formate;1-[[3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 161179154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).