2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene

C23H13F7 — CID 59246893

IUPAC2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
SMILESCCc1ccc(-c2cc(F)c(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H13F7/c1-2-13-3-5-14(6-4-13)15-9-20(26)22(21(27)10-15)16-11-18(24)17(19(25)12-16)7-8-23(28,29)30/h3-6,9-12H,2H2,1H3
InChIKeyBRVYBPOPPHXOHK-UHFFFAOYSA-N
MW422.34 g/mol
LogP7.05
Rot. Bonds3

About 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene

2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene (PubChem CID 59246893) has the molecular formula C23H13F7 and a molecular weight of 422.34 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
PubChem CID59246893
Molecular FormulaC23H13F7
Molecular Weight422.34 g/mol
Exact Mass422.09
IUPAC Name2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
SMILESCCc1ccc(-c2cc(F)c(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H13F7/c1-2-13-3-5-14(6-4-13)15-9-20(26)22(21(27)10-15)16-11-18(24)17(19(25)12-16)7-8-23(28,29)30/h3-6,9-12H,2H2,1H3
InChIKeyBRVYBPOPPHXOHK-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?
The IUPAC name of 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene (CID 59246893) is 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?
The canonical SMILES for 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene is CCc1ccc(-c2cc(F)c(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?
The InChIKey is BRVYBPOPPHXOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F7/c1-2-13-3-5-14(6-4-13)15-9-20(26)22(21(27)10-15)16-11-18(24)17(19(25)12-16)7-8-23(28,29)30/h3-6,9-12H,2H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene?
2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene has a molecular weight of 422.34 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene is sourced from PubChem (CID 59246893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).