2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene

C20H17F7O — CID 54454502

IUPAC2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene
SMILESCCCC=Cc1cc(F)c(CCc2cc(F)c(OC(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C20H17F7O/c1-2-3-4-5-12-8-15(21)14(16(22)9-12)7-6-13-10-17(23)19(18(24)11-13)28-20(25,26)27/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyWXFHFFSGHPIIBV-UHFFFAOYSA-N
MW406.34 g/mol
LogP6.74
Rot. Bonds7

About 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene (PubChem CID 54454502) has the molecular formula C20H17F7O and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene
PubChem CID54454502
Molecular FormulaC20H17F7O
Molecular Weight406.34 g/mol
Exact Mass406.12
IUPAC Name2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene
SMILESCCCC=Cc1cc(F)c(CCc2cc(F)c(OC(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C20H17F7O/c1-2-3-4-5-12-8-15(21)14(16(22)9-12)7-6-13-10-17(23)19(18(24)11-13)28-20(25,26)27/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyWXFHFFSGHPIIBV-UHFFFAOYSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile
CID 54506940
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]phenyl]butyl]-2-propylbenzene
CID 22991673
5-ethyl-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 56617585
4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-3,5-difluoro-2-(4-propylphenyl)phenol
CID 173305724
2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
CID 139758585
1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67588690
1,3-difluoro-5-[2-(4-pent-3-enylcyclohexyl)ethyl]-2-(trifluoromethoxy)benzene
CID 54261230
2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene
CID 139758517
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 139748673
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
1-(4-butylphenyl)-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]methanimine;N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]-1-(4-propylphenyl)methanimine
CID 173276638
2-[2-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758592

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene (CID 54454502) is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene is CCCC=Cc1cc(F)c(CCc2cc(F)c(OC(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene?
The InChIKey is WXFHFFSGHPIIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7O/c1-2-3-4-5-12-8-15(21)14(16(22)9-12)7-6-13-10-17(23)19(18(24)11-13)28-20(25,26)27/h4-5,8-11H,2-3,6-7H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene?
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene has a molecular weight of 406.34 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1,3-difluoro-5-pent-1-enylbenzene is sourced from PubChem (CID 54454502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).