1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane

C60H58BrCl4F4O4P — CID 158229888

IUPAC1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane
SMILESC.CCCC(c1cccc(F)c1)c1cccc(Cl)c1.CCP(C)(C)=O.Fc1cccc(Br)c1.O=C(c1cccc(F)c1)c1cccc(Cl)c1.O=Cc1cccc(Cl)c1.OC(c1cccc(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClF.C13H10ClFO.C13H8ClFO.C7H5ClO.C6H4BrF.C4H11OP.CH4/c1-2-5-16(12-6-3-8-14(17)10-12)13-7-4-9-15(18)11-13;2*14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10;8-7-3-1-2-6(4-7)5-9;7-5-2-1-3-6(8)4-5;1-4-6(2,3)5;/h3-4,6-11,16H,2,5H2,1H3;1-8,13,16H;1-8H;1-5H;1-4H;4H2,1-3H3;1H4
InChIKeyGEGCCSIJROEDKW-UHFFFAOYSA-N
MW1171.80 g/mol
LogP19.69
Rot. Bonds10

About 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane

1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane (PubChem CID 158229888) has the molecular formula C60H58BrCl4F4O4P and a molecular weight of 1171.80 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane.

Molecular Properties

Compound Name1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane
PubChem CID158229888
Molecular FormulaC60H58BrCl4F4O4P
Molecular Weight1171.80 g/mol
Exact Mass1168.19
IUPAC Name1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane
SMILESC.CCCC(c1cccc(F)c1)c1cccc(Cl)c1.CCP(C)(C)=O.Fc1cccc(Br)c1.O=C(c1cccc(F)c1)c1cccc(Cl)c1.O=Cc1cccc(Cl)c1.OC(c1cccc(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClF.C13H10ClFO.C13H8ClFO.C7H5ClO.C6H4BrF.C4H11OP.CH4/c1-2-5-16(12-6-3-8-14(17)10-12)13-7-4-9-15(18)11-13;2*14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10;8-7-3-1-2-6(4-7)5-9;7-5-2-1-3-6(8)4-5;1-4-6(2,3)5;/h3-4,6-11,16H,2,5H2,1H3;1-8,13,16H;1-8H;1-5H;1-4H;4H2,1-3H3;1H4
InChIKeyGEGCCSIJROEDKW-UHFFFAOYSA-N
XLogP19.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.80
LogP ≤ 519.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane?
The IUPAC name of 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane (CID 158229888) is 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane.
What is the SMILES notation for 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane?
The canonical SMILES for 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane is C.CCCC(c1cccc(F)c1)c1cccc(Cl)c1.CCP(C)(C)=O.Fc1cccc(Br)c1.O=C(c1cccc(F)c1)c1cccc(Cl)c1.O=Cc1cccc(Cl)c1.OC(c1cccc(F)c1)c1cccc(Cl)c1.
What is the InChIKey of 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane?
The InChIKey is GEGCCSIJROEDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF.C13H10ClFO.C13H8ClFO.C7H5ClO.C6H4BrF.C4H11OP.CH4/c1-2-5-16(12-6-3-8-14(17)10-12)13-7-4-9-15(18)11-13;2*14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10;8-7-3-1-2-6(4-7)5-9;7-5-2-1-3-6(8)4-5;1-4-6(2,3)5;/h3-4,6-11,16H,2,5H2,1H3;1-8,13,16H;1-8H;1-5H;1-4H;4H2,1-3H3;1H4.
What are the key properties of 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane?
1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane has a molecular weight of 1171.80 g/mol, XLogP of 19.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluorobenzene;3-chlorobenzaldehyde;1-chloro-3-[1-(3-fluorophenyl)butyl]benzene;(3-chlorophenyl)-(3-fluorophenyl)methanol;(3-chlorophenyl)-(3-fluorophenyl)methanone;1-dimethylphosphorylethane;methane is sourced from PubChem (CID 158229888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).