1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene

C25H19F9O — CID 118858718

IUPAC1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(CCC(F)(F)Oc2ccc(-c3ccc(C(F)(F)F)c(F)c3)c(F)c2)c(F)c1F
InChIInChI=1S/C25H19F9O/c1-2-3-14-4-5-15(23(29)22(14)28)10-11-24(30,31)35-17-7-8-18(20(26)13-17)16-6-9-19(21(27)12-16)25(32,33)34/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyORSPAJVYWRIGAS-UHFFFAOYSA-N
MW506.41 g/mol
LogP8.49
Rot. Bonds8

About 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene

1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene (PubChem CID 118858718) has the molecular formula C25H19F9O and a molecular weight of 506.41 g/mol. Its IUPAC name is 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

Compound Name1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene
PubChem CID118858718
Molecular FormulaC25H19F9O
Molecular Weight506.41 g/mol
Exact Mass506.13
IUPAC Name1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(CCC(F)(F)Oc2ccc(-c3ccc(C(F)(F)F)c(F)c3)c(F)c2)c(F)c1F
InChIInChI=1S/C25H19F9O/c1-2-3-14-4-5-15(23(29)22(14)28)10-11-24(30,31)35-17-7-8-18(20(26)13-17)16-6-9-19(21(27)12-16)25(32,33)34/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyORSPAJVYWRIGAS-UHFFFAOYSA-N
XLogP8.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene
CID 59048874
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene
CID 118592783
1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118858470
1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159536
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
2-fluoro-4-(2-propylphenyl)-1-(trifluoromethyl)benzene
CID 122488056
3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118900691
1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329197
1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene
CID 59328591
1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858844
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene
CID 118603358

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene?
The IUPAC name of 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene (CID 118858718) is 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene.
What is the SMILES notation for 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene?
The canonical SMILES for 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene is CCCc1ccc(CCC(F)(F)Oc2ccc(-c3ccc(C(F)(F)F)c(F)c3)c(F)c2)c(F)c1F.
What is the InChIKey of 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene?
The InChIKey is ORSPAJVYWRIGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F9O/c1-2-3-14-4-5-15(23(29)22(14)28)10-11-24(30,31)35-17-7-8-18(20(26)13-17)16-6-9-19(21(27)12-16)25(32,33)34/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene?
1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene has a molecular weight of 506.41 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 118858718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).