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

C21H18F6 — CID 123217411

IUPAC5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene
SMILESCC(F)=C(F)c1ccc(C2CCC(c3cc(F)c(F)c(F)c3)CC2)c(F)c1
InChIInChI=1S/C21H18F6/c1-11(22)20(26)14-6-7-16(17(23)8-14)13-4-2-12(3-5-13)15-9-18(24)21(27)19(25)10-15/h6-10,12-13H,2-5H2,1H3
InChIKeyBIIMPKFEJQTDNP-UHFFFAOYSA-N
MW384.36 g/mol
LogP7.31
Rot. Bonds3

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

5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene (PubChem CID 123217411) has the molecular formula C21H18F6 and a molecular weight of 384.36 g/mol. Its IUPAC name is 5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene
PubChem CID123217411
Molecular FormulaC21H18F6
Molecular Weight384.36 g/mol
Exact Mass384.13
IUPAC Name5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene
SMILESCC(F)=C(F)c1ccc(C2CCC(c3cc(F)c(F)c(F)c3)CC2)c(F)c1
InChIInChI=1S/C21H18F6/c1-11(22)20(26)14-6-7-16(17(23)8-14)13-4-2-12(3-5-13)15-9-18(24)21(27)19(25)10-15/h6-10,12-13H,2-5H2,1H3
InChIKeyBIIMPKFEJQTDNP-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 57.31
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)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene (CID 123217411) is 5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene is CC(F)=C(F)c1ccc(C2CCC(c3cc(F)c(F)c(F)c3)CC2)c(F)c1.
What is the InChIKey of 5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene?
The InChIKey is BIIMPKFEJQTDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6/c1-11(22)20(26)14-6-7-16(17(23)8-14)13-4-2-12(3-5-13)15-9-18(24)21(27)19(25)10-15/h6-10,12-13H,2-5H2,1H3.
What are the key properties of 5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene?
5-[4-[4-(1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene has a molecular weight of 384.36 g/mol, XLogP of 7.31, 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)-2-fluorophenyl]cyclohexyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 123217411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).