5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene

C30H31F5O — CID 21353283

IUPAC5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
SMILESCCCC1CCC(CCC(F)(F)Oc2ccc(-c3cc(F)c(-c4ccc(F)cc4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H31F5O/c1-2-3-20-4-6-21(7-5-20)16-17-30(34,35)36-26-14-10-22(11-15-26)24-18-27(32)29(28(33)19-24)23-8-12-25(31)13-9-23/h8-15,18-21H,2-7,16-17H2,1H3
InChIKeyVYKCQBWCCNQYOB-UHFFFAOYSA-N
MW502.57 g/mol
LogP9.80
Rot. Bonds9

About 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene

5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene (PubChem CID 21353283) has the molecular formula C30H31F5O and a molecular weight of 502.57 g/mol. Its IUPAC name is 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene.

Molecular Properties

Compound Name5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
PubChem CID21353283
Molecular FormulaC30H31F5O
Molecular Weight502.57 g/mol
Exact Mass502.23
IUPAC Name5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
SMILESCCCC1CCC(CCC(F)(F)Oc2ccc(-c3cc(F)c(-c4ccc(F)cc4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H31F5O/c1-2-3-20-4-6-21(7-5-20)16-17-30(34,35)36-26-14-10-22(11-15-26)24-18-27(32)29(28(33)19-24)23-8-12-25(31)13-9-23/h8-15,18-21H,2-7,16-17H2,1H3
InChIKeyVYKCQBWCCNQYOB-UHFFFAOYSA-N
XLogP9.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-4-ethylbenzene
CID 21353157
4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene
CID 59048874
5-[4-[1,1-difluoro-3-(2-fluoro-4-propylphenyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 59049000
5-[3-(4-ethenylcyclohexyl)-1,1-difluoropropoxy]-2-(4-ethylphenyl)-1,3-difluorobenzene
CID 21353275
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
1,3-difluoro-2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-propylcyclohexyl)benzene
CID 22080320
2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 59048966
2-(difluoromethoxy)-5-[1,1-difluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]propoxy]-1,3-difluorobenzene
CID 59048932
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 20654174
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383228
5,7-difluoro-2-propyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852312
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene?
The IUPAC name of 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene (CID 21353283) is 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene.
What is the SMILES notation for 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene?
The canonical SMILES for 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene is CCCC1CCC(CCC(F)(F)Oc2ccc(-c3cc(F)c(-c4ccc(F)cc4)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene?
The InChIKey is VYKCQBWCCNQYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5O/c1-2-3-20-4-6-21(7-5-20)16-17-30(34,35)36-26-14-10-22(11-15-26)24-18-27(32)29(28(33)19-24)23-8-12-25(31)13-9-23/h8-15,18-21H,2-7,16-17H2,1H3.
What are the key properties of 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene?
5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene has a molecular weight of 502.57 g/mol, XLogP of 9.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene is sourced from PubChem (CID 21353283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).