1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene

C20H17F7O — CID 18344011

IUPAC1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESFc1cc(-c2ccc(C3CCC(F)CC3)cc2)cc(F)c1OC(F)(F)C(F)F
InChIInChI=1S/C20H17F7O/c21-15-7-5-12(6-8-15)11-1-3-13(4-2-11)14-9-16(22)18(17(23)10-14)28-20(26,27)19(24)25/h1-4,9-10,12,15,19H,5-8H2
InChIKeyPABKYPCBBRAXKK-UHFFFAOYSA-N
MW406.34 g/mol
LogP6.86
Rot. Bonds5

About 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene

1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 18344011) has the molecular formula C20H17F7O and a molecular weight of 406.34 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID18344011
Molecular FormulaC20H17F7O
Molecular Weight406.34 g/mol
Exact Mass406.12
IUPAC Name1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESFc1cc(-c2ccc(C3CCC(F)CC3)cc2)cc(F)c1OC(F)(F)C(F)F
InChIInChI=1S/C20H17F7O/c21-15-7-5-12(6-8-15)11-1-3-13(4-2-11)14-9-16(22)18(17(23)10-14)28-20(26,27)19(24)25/h1-4,9-10,12,15,19H,5-8H2
InChIKeyPABKYPCBBRAXKK-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[4-(2-methoxyethyl)cyclohexyl]phenyl]benzene
CID 54167691
5-[4-[4-(4-cyclobutylcyclohexyl)phenyl]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 158470893
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene
CID 21026826
2-(difluoromethoxy)-1,3-difluoro-5-(4-fluorocyclohexyl)benzene
CID 18344234
2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 118343996
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
1-(difluoromethoxy)-2-fluoro-4-[2-fluoro-4-(4-fluorocyclohexyl)phenyl]benzene
CID 18344091
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383228
1-fluoro-4-(4-fluorocyclohexyl)benzene
CID 23539867
2-[[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328902

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene (CID 18344011) is 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene is Fc1cc(-c2ccc(C3CCC(F)CC3)cc2)cc(F)c1OC(F)(F)C(F)F.
What is the InChIKey of 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is PABKYPCBBRAXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7O/c21-15-7-5-12(6-8-15)11-1-3-13(4-2-11)14-9-16(22)18(17(23)10-14)28-20(26,27)19(24)25/h1-4,9-10,12,15,19H,5-8H2.
What are the key properties of 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene?
1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 406.34 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(4-fluorocyclohexyl)phenyl]-2-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 18344011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).