ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene

C28H23F5 — CID 158262258

IUPACditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene
SMILESCc1ccc(-c2ccc(Cc3ccc(-c4ccc(C(F)(F)F)cc4)c(F)c3)cc2F)cc1.[3H]C[3H]
InChIInChI=1S/C27H19F5.CH4/c1-17-2-6-20(7-3-17)23-12-4-18(15-25(23)28)14-19-5-13-24(26(29)16-19)21-8-10-22(11-9-21)27(30,31)32;/h2-13,15-16H,14H2,1H3;1H4/i;1T2
InChIKeyGIAAWUWYKYQALU-TVAJRZGQSA-N
MW458.50 g/mol
LogP8.85
Rot. Bonds4

About ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene

ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 158262258) has the molecular formula C28H23F5 and a molecular weight of 458.50 g/mol. Its IUPAC name is ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Nameditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene
PubChem CID158262258
Molecular FormulaC28H23F5
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Nameditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene
SMILESCc1ccc(-c2ccc(Cc3ccc(-c4ccc(C(F)(F)F)cc4)c(F)c3)cc2F)cc1.[3H]C[3H]
InChIInChI=1S/C27H19F5.CH4/c1-17-2-6-20(7-3-17)23-12-4-18(15-25(23)28)14-19-5-13-24(26(29)16-19)21-8-10-22(11-9-21)27(30,31)32;/h2-13,15-16H,14H2,1H3;1H4/i;1T2
InChIKeyGIAAWUWYKYQALU-TVAJRZGQSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene (CID 158262258) is ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene is Cc1ccc(-c2ccc(Cc3ccc(-c4ccc(C(F)(F)F)cc4)c(F)c3)cc2F)cc1.[3H]C[3H].
What is the InChIKey of ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is GIAAWUWYKYQALU-TVAJRZGQSA-N. The full InChI is InChI=1S/C27H19F5.CH4/c1-17-2-6-20(7-3-17)23-12-4-18(15-25(23)28)14-19-5-13-24(26(29)16-19)21-8-10-22(11-9-21)27(30,31)32;/h2-13,15-16H,14H2,1H3;1H4/i;1T2.
What are the key properties of ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene?
ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 458.50 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 158262258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).