1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene

C21H15F5O2 — CID 19436318

IUPAC1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
SMILESCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c(F)c1F
InChIInChI=1S/C21H15F5O2/c1-2-27-18-12-11-17(19(22)20(18)23)15-5-3-13(4-6-15)14-7-9-16(10-8-14)28-21(24,25)26/h3-12H,2H2,1H3
InChIKeyABFBUPNSKCSGGH-UHFFFAOYSA-N
MW394.34 g/mol
LogP6.60
Rot. Bonds5

About 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene (PubChem CID 19436318) has the molecular formula C21H15F5O2 and a molecular weight of 394.34 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
PubChem CID19436318
Molecular FormulaC21H15F5O2
Molecular Weight394.34 g/mol
Exact Mass394.10
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
SMILESCCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c(F)c1F
InChIInChI=1S/C21H15F5O2/c1-2-27-18-12-11-17(19(22)20(18)23)15-5-3-13(4-6-15)14-7-9-16(10-8-14)28-21(24,25)26/h3-12H,2H2,1H3
InChIKeyABFBUPNSKCSGGH-UHFFFAOYSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene (CID 19436318) is 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene is CCOc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c(F)c1F.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
The InChIKey is ABFBUPNSKCSGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5O2/c1-2-27-18-12-11-17(19(22)20(18)23)15-5-3-13(4-6-15)14-7-9-16(10-8-14)28-21(24,25)26/h3-12H,2H2,1H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene has a molecular weight of 394.34 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene is sourced from PubChem (CID 19436318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).