1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane

C43H39BrCl2F8N4O6 — CID 162253165

IUPAC1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane
SMILESC.Fc1cc(Cl)ccc1Br.O=C1CN(c2ccc(Cl)cc2F)C(=O)C2(CC(O)C2)N1Cc1ccc(C(F)(F)F)cc1.O=C1CNC(=O)C2(CC(O)C2)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF4N2O3.C15H15F3N2O3.C6H3BrClF.CH4/c22-14-5-6-17(16(23)7-14)27-11-18(30)28(20(19(27)31)8-15(29)9-20)10-12-1-3-13(4-2-12)21(24,25)26;16-15(17,18)10-3-1-9(2-4-10)8-20-12(22)7-19-13(23)14(20)5-11(21)6-14;7-5-2-1-4(8)3-6(5)9;/h1-7,15,29H,8-11H2;1-4,11,21H,5-8H2,(H,19,23);1-3H;1H4
InChIKeyZYGCYGLPTJYRPA-UHFFFAOYSA-N
MW1010.60 g/mol
LogP8.70
Rot. Bonds5

About 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane

1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane (PubChem CID 162253165) has the molecular formula C43H39BrCl2F8N4O6 and a molecular weight of 1010.60 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane.

Molecular Properties

Compound Name1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane
PubChem CID162253165
Molecular FormulaC43H39BrCl2F8N4O6
Molecular Weight1010.60 g/mol
Exact Mass1008.13
IUPAC Name1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane
SMILESC.Fc1cc(Cl)ccc1Br.O=C1CN(c2ccc(Cl)cc2F)C(=O)C2(CC(O)C2)N1Cc1ccc(C(F)(F)F)cc1.O=C1CNC(=O)C2(CC(O)C2)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF4N2O3.C15H15F3N2O3.C6H3BrClF.CH4/c22-14-5-6-17(16(23)7-14)27-11-18(30)28(20(19(27)31)8-15(29)9-20)10-12-1-3-13(4-2-12)21(24,25)26;16-15(17,18)10-3-1-9(2-4-10)8-20-12(22)7-19-13(23)14(20)5-11(21)6-14;7-5-2-1-4(8)3-6(5)9;/h1-7,15,29H,8-11H2;1-4,11,21H,5-8H2,(H,19,23);1-3H;1H4
InChIKeyZYGCYGLPTJYRPA-UHFFFAOYSA-N
XLogP8.70
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.60
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane?
The IUPAC name of 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane (CID 162253165) is 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane.
What is the SMILES notation for 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane?
The canonical SMILES for 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane is C.Fc1cc(Cl)ccc1Br.O=C1CN(c2ccc(Cl)cc2F)C(=O)C2(CC(O)C2)N1Cc1ccc(C(F)(F)F)cc1.O=C1CNC(=O)C2(CC(O)C2)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane?
The InChIKey is ZYGCYGLPTJYRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N2O3.C15H15F3N2O3.C6H3BrClF.CH4/c22-14-5-6-17(16(23)7-14)27-11-18(30)28(20(19(27)31)8-15(29)9-20)10-12-1-3-13(4-2-12)21(24,25)26;16-15(17,18)10-3-1-9(2-4-10)8-20-12(22)7-19-13(23)14(20)5-11(21)6-14;7-5-2-1-4(8)3-6(5)9;/h1-7,15,29H,8-11H2;1-4,11,21H,5-8H2,(H,19,23);1-3H;1H4.
What are the key properties of 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane?
1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane has a molecular weight of 1010.60 g/mol, XLogP of 8.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-fluorobenzene;8-(4-chloro-2-fluorophenyl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione;methane is sourced from PubChem (CID 162253165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).