1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

C22H13F7 — CID 88999003

IUPAC1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCc1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)cc2F)c(F)c1
InChIInChI=1S/C22H13F7/c1-12-2-4-15(18(23)8-12)16-5-3-13(9-19(16)24)14-10-20(25)17(21(26)11-14)6-7-22(27,28)29/h2-11H,1H3/b7-6+
InChIKeyNESPSOXDPBYSMD-VOTSOKGWSA-N
MW410.33 g/mol
LogP7.46
Rot. Bonds3

About 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (PubChem CID 88999003) has the molecular formula C22H13F7 and a molecular weight of 410.33 g/mol. Its IUPAC name is 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
PubChem CID88999003
Molecular FormulaC22H13F7
Molecular Weight410.33 g/mol
Exact Mass410.09
IUPAC Name1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCc1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)cc2F)c(F)c1
InChIInChI=1S/C22H13F7/c1-12-2-4-15(18(23)8-12)16-5-3-13(9-19(16)24)14-10-20(25)17(21(26)11-14)6-7-22(27,28)29/h2-11H,1H3/b7-6+
InChIKeyNESPSOXDPBYSMD-VOTSOKGWSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The IUPAC name of 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (CID 88999003) is 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is Cc1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)F)c(F)c3)cc2F)c(F)c1.
What is the InChIKey of 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The InChIKey is NESPSOXDPBYSMD-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H13F7/c1-12-2-4-15(18(23)8-12)16-5-3-13(9-19(16)24)14-10-20(25)17(21(26)11-14)6-7-22(27,28)29/h2-11H,1H3/b7-6+.
What are the key properties of 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene has a molecular weight of 410.33 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is sourced from PubChem (CID 88999003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).