5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene

C21H13F5 — CID 123905561

IUPAC5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene
SMILESCC(F)=C(F)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C21H13F5/c1-12(22)20(25)16-8-6-14(7-9-16)13-2-4-15(5-3-13)17-10-18(23)21(26)19(24)11-17/h2-11H,1H3
InChIKeyMYYRBQCMHNQGJT-UHFFFAOYSA-N
MW360.33 g/mol
LogP7.07
Rot. Bonds3

About 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene

5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene (PubChem CID 123905561) has the molecular formula C21H13F5 and a molecular weight of 360.33 g/mol. Its IUPAC name is 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene
PubChem CID123905561
Molecular FormulaC21H13F5
Molecular Weight360.33 g/mol
Exact Mass360.09
IUPAC Name5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene
SMILESCC(F)=C(F)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C21H13F5/c1-12(22)20(25)16-8-6-14(7-9-16)13-2-4-15(5-3-13)17-10-18(23)21(26)19(24)11-17/h2-11H,1H3
InChIKeyMYYRBQCMHNQGJT-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene (CID 123905561) is 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene is CC(F)=C(F)c1ccc(-c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene?
The InChIKey is MYYRBQCMHNQGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5/c1-12(22)20(25)16-8-6-14(7-9-16)13-2-4-15(5-3-13)17-10-18(23)21(26)19(24)11-17/h2-11H,1H3.
What are the key properties of 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene?
5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene has a molecular weight of 360.33 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 123905561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).