5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane

C25H25F7O — CID 123508565

IUPAC5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane
SMILESCCCC(F)=C(F)c1ccc(C2CCC(CCc3cc(F)c(C(F)(F)F)c(F)c3)OC2)cc1
InChIInChI=1S/C25H25F7O/c1-2-3-20(26)24(29)17-7-5-16(6-8-17)18-9-11-19(33-14-18)10-4-15-12-21(27)23(22(28)13-15)25(30,31)32/h5-8,12-13,18-19H,2-4,9-11,14H2,1H3
InChIKeyXRKVZJUBAJCWKV-UHFFFAOYSA-N
MW474.46 g/mol
LogP8.29
Rot. Bonds7

About 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane

5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane (PubChem CID 123508565) has the molecular formula C25H25F7O and a molecular weight of 474.46 g/mol. Its IUPAC name is 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane.

Molecular Properties

Compound Name5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane
PubChem CID123508565
Molecular FormulaC25H25F7O
Molecular Weight474.46 g/mol
Exact Mass474.18
IUPAC Name5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane
SMILESCCCC(F)=C(F)c1ccc(C2CCC(CCc3cc(F)c(C(F)(F)F)c(F)c3)OC2)cc1
InChIInChI=1S/C25H25F7O/c1-2-3-20(26)24(29)17-7-5-16(6-8-17)18-9-11-19(33-14-18)10-4-15-12-21(27)23(22(28)13-15)25(30,31)32/h5-8,12-13,18-19H,2-4,9-11,14H2,1H3
InChIKeyXRKVZJUBAJCWKV-UHFFFAOYSA-N
XLogP8.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine
CID 123331018
1,3-difluoro-5-[2-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl]-2-(trifluoromethyl)benzene
CID 162555993
5-[2-[4-(1,2-difluoropent-1-enyl)phenyl]ethyl]-2-ethyl-1,3-difluorobenzene
CID 54166498
5-[4-(1,2-difluoropenta-1,3-dienyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-dioxane
CID 123736999
2-butyl-5-(4-propylphenyl)oxane
CID 21247595
1-[(Z)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22941704
1-[(E)-1,2-difluorooct-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22991563
1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]-2-[4-(6-propyloxan-3-yl)phenyl]ethanone
CID 118287213
5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine
CID 123619779
5-(4-methylphenyl)-2-propyloxane
CID 21247988
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
2-heptyl-5-(4-octylphenyl)oxane
CID 21247893

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane?
The IUPAC name of 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane (CID 123508565) is 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane.
What is the SMILES notation for 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane?
The canonical SMILES for 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane is CCCC(F)=C(F)c1ccc(C2CCC(CCc3cc(F)c(C(F)(F)F)c(F)c3)OC2)cc1.
What is the InChIKey of 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane?
The InChIKey is XRKVZJUBAJCWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F7O/c1-2-3-20(26)24(29)17-7-5-16(6-8-17)18-9-11-19(33-14-18)10-4-15-12-21(27)23(22(28)13-15)25(30,31)32/h5-8,12-13,18-19H,2-4,9-11,14H2,1H3.
What are the key properties of 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane?
5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane has a molecular weight of 474.46 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]oxane is sourced from PubChem (CID 123508565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).