lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene

C37H36Br3F8Li — CID 159752416

IUPAClithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)(F)Br)c(F)c2)cc1.CCCc1ccc(-c2cc(F)cc(F)c2)cc1.FC(F)=C(Br)Br.[CH2-]CCC.[Li+]
InChIInChI=1S/C16H13BrF4.C15H14F2.C4H9.C2Br2F2.Li/c1-2-3-10-4-6-11(7-5-10)12-8-13(18)15(14(19)9-12)16(17,20)21;1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13;1-3-4-2;3-1(4)2(5)6;/h4-9H,2-3H2,1H3;4-10H,2-3H2,1H3;1,3-4H2,2H3;;/q;;-1;;+1
InChIKeyNOFDAVWUNBKJTC-UHFFFAOYSA-N
MW879.33 g/mol
LogP12.08
Rot. Bonds8

About lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene

lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene (PubChem CID 159752416) has the molecular formula C37H36Br3F8Li and a molecular weight of 879.33 g/mol. Its IUPAC name is lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene.

Molecular Properties

Compound Namelithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene
PubChem CID159752416
Molecular FormulaC37H36Br3F8Li
Molecular Weight879.33 g/mol
Exact Mass876.04
IUPAC Namelithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2cc(F)c(C(F)(F)Br)c(F)c2)cc1.CCCc1ccc(-c2cc(F)cc(F)c2)cc1.FC(F)=C(Br)Br.[CH2-]CCC.[Li+]
InChIInChI=1S/C16H13BrF4.C15H14F2.C4H9.C2Br2F2.Li/c1-2-3-10-4-6-11(7-5-10)12-8-13(18)15(14(19)9-12)16(17,20)21;1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13;1-3-4-2;3-1(4)2(5)6;/h4-9H,2-3H2,1H3;4-10H,2-3H2,1H3;1,3-4H2,2H3;;/q;;-1;;+1
InChIKeyNOFDAVWUNBKJTC-UHFFFAOYSA-N
XLogP12.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.33
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654125
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90179440
2-fluoro-1-methyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 59933450
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
[4-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 130462382
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20653778
1-bromo-2-fluoro-4-(4-propylphenyl)benzene
CID 19917644
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
1-fluoro-2,3-dimethyl-5-(4-propylphenyl)benzene
CID 143260820
5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123579060

Frequently Asked Questions

What is the IUPAC name of lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene?
The IUPAC name of lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene (CID 159752416) is lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene.
What is the SMILES notation for lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene?
The canonical SMILES for lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(C(F)(F)Br)c(F)c2)cc1.CCCc1ccc(-c2cc(F)cc(F)c2)cc1.FC(F)=C(Br)Br.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene?
The InChIKey is NOFDAVWUNBKJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF4.C15H14F2.C4H9.C2Br2F2.Li/c1-2-3-10-4-6-11(7-5-10)12-8-13(18)15(14(19)9-12)16(17,20)21;1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13;1-3-4-2;3-1(4)2(5)6;/h4-9H,2-3H2,1H3;4-10H,2-3H2,1H3;1,3-4H2,2H3;;/q;;-1;;+1.
What are the key properties of lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene?
lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene has a molecular weight of 879.33 g/mol, XLogP of 12.08, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[bromo(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;butane;1,1-dibromo-2,2-difluoroethene;1,3-difluoro-5-(4-propylphenyl)benzene is sourced from PubChem (CID 159752416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).