2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene

C20H19F3 — CID 174087151

IUPAC2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1cc(F)c2c(c1)C(C[C@@H](C)c1cc(F)c3c(c1F)CC3)C2
InChIInChI=1S/C20H19F3/c1-10-5-16-12(8-17(16)18(21)6-10)7-11(2)15-9-19(22)13-3-4-14(13)20(15)23/h5-6,9,11-12H,3-4,7-8H2,1-2H3/t11-,12?/m1/s1
InChIKeyUSKNAGMUSHBOKY-JHJMLUEUSA-N
MW316.37 g/mol
LogP5.34
Rot. Bonds3

About 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene

2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 174087151) has the molecular formula C20H19F3 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID174087151
Molecular FormulaC20H19F3
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1cc(F)c2c(c1)C(C[C@@H](C)c1cc(F)c3c(c1F)CC3)C2
InChIInChI=1S/C20H19F3/c1-10-5-16-12(8-17(16)18(21)6-10)7-11(2)15-9-19(22)13-3-4-14(13)20(15)23/h5-6,9,11-12H,3-4,7-8H2,1-2H3/t11-,12?/m1/s1
InChIKeyUSKNAGMUSHBOKY-JHJMLUEUSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene (CID 174087151) is 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene is Cc1cc(F)c2c(c1)C(C[C@@H](C)c1cc(F)c3c(c1F)CC3)C2.
What is the InChIKey of 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is USKNAGMUSHBOKY-JHJMLUEUSA-N. The full InChI is InChI=1S/C20H19F3/c1-10-5-16-12(8-17(16)18(21)6-10)7-11(2)15-9-19(22)13-3-4-14(13)20(15)23/h5-6,9,11-12H,3-4,7-8H2,1-2H3/t11-,12?/m1/s1.
What are the key properties of 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene?
2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 316.37 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-[(2R)-1-(2-fluoro-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)propan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 174087151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).