2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane

C72H67Br2ClF20N2O10Zn — CID 160562633

IUPAC2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane
SMILESC.C.C.C.NC(Cc1ccc(Br)cc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.O=C(Cl)c1ccc(F)c(C(F)(F)F)c1.O=C(O)CCc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.[CH2-]CC(=O)OCC.[Zn+]Br
InChIInChI=1S/C33H23F10NO5.C22H16BrF6NO2.C8H3ClF4O.C5H9O2.4CH4.BrH.Zn/c34-27-13-12-21(15-26(27)31(35,36)37)29(47)44-30(22-3-1-5-24(16-22)48-32(38,39)40,23-4-2-6-25(17-23)49-33(41,42)43)18-20-9-7-19(8-10-20)11-14-28(45)46;23-17-9-7-14(8-10-17)13-20(30,15-3-1-5-18(11-15)31-21(24,25)26)16-4-2-6-19(12-16)32-22(27,28)29;9-7(14)4-1-2-6(10)5(3-4)8(11,12)13;1-3-5(6)7-4-2;;;;;;/h1-10,12-13,15-17H,11,14,18H2,(H,44,47)(H,45,46);1-12H,13,30H2;1-3H;1,3-4H2,2H3;4*1H4;1H;/q;;;-1;;;;;;+2/p-1
InChIKeyQZNBZTDYYXCNMK-UHFFFAOYSA-M
MW1760.94 g/mol
LogP22.65
Rot. Bonds20

About 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane

2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane (PubChem CID 160562633) has the molecular formula C72H67Br2ClF20N2O10Zn and a molecular weight of 1760.94 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane
PubChem CID160562633
Molecular FormulaC72H67Br2ClF20N2O10Zn
Molecular Weight1760.94 g/mol
Exact Mass1756.18
IUPAC Name2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane
SMILESC.C.C.C.NC(Cc1ccc(Br)cc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.O=C(Cl)c1ccc(F)c(C(F)(F)F)c1.O=C(O)CCc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.[CH2-]CC(=O)OCC.[Zn+]Br
InChIInChI=1S/C33H23F10NO5.C22H16BrF6NO2.C8H3ClF4O.C5H9O2.4CH4.BrH.Zn/c34-27-13-12-21(15-26(27)31(35,36)37)29(47)44-30(22-3-1-5-24(16-22)48-32(38,39)40,23-4-2-6-25(17-23)49-33(41,42)43)18-20-9-7-19(8-10-20)11-14-28(45)46;23-17-9-7-14(8-10-17)13-20(30,15-3-1-5-18(11-15)31-21(24,25)26)16-4-2-6-19(12-16)32-22(27,28)29;9-7(14)4-1-2-6(10)5(3-4)8(11,12)13;1-3-5(6)7-4-2;;;;;;/h1-10,12-13,15-17H,11,14,18H2,(H,44,47)(H,45,46);1-12H,13,30H2;1-3H;1,3-4H2,2H3;4*1H4;1H;/q;;;-1;;;;;;+2/p-1
InChIKeyQZNBZTDYYXCNMK-UHFFFAOYSA-M
XLogP22.65
TPSA172.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001760.94
LogP ≤ 522.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane?
The IUPAC name of 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane (CID 160562633) is 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane.
What is the SMILES notation for 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane?
The canonical SMILES for 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane is C.C.C.C.NC(Cc1ccc(Br)cc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.O=C(Cl)c1ccc(F)c(C(F)(F)F)c1.O=C(O)CCc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.[CH2-]CC(=O)OCC.[Zn+]Br.
What is the InChIKey of 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane?
The InChIKey is QZNBZTDYYXCNMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H23F10NO5.C22H16BrF6NO2.C8H3ClF4O.C5H9O2.4CH4.BrH.Zn/c34-27-13-12-21(15-26(27)31(35,36)37)29(47)44-30(22-3-1-5-24(16-22)48-32(38,39)40,23-4-2-6-25(17-23)49-33(41,42)43)18-20-9-7-19(8-10-20)11-14-28(45)46;23-17-9-7-14(8-10-17)13-20(30,15-3-1-5-18(11-15)31-21(24,25)26)16-4-2-6-19(12-16)32-22(27,28)29;9-7(14)4-1-2-6(10)5(3-4)8(11,12)13;1-3-5(6)7-4-2;;;;;;/h1-10,12-13,15-17H,11,14,18H2,(H,44,47)(H,45,46);1-12H,13,30H2;1-3H;1,3-4H2,2H3;4*1H4;1H;/q;;;-1;;;;;;+2/p-1.
What are the key properties of 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane?
2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane has a molecular weight of 1760.94 g/mol, XLogP of 22.65, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine;bromozinc(1+);ethyl propanoate;3-[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenyl]propanoic acid;4-fluoro-3-(trifluoromethyl)benzoyl chloride;methane is sourced from PubChem (CID 160562633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).