5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene

C31H31F7O2 — CID 89280470

IUPAC5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C31H31F7O2/c1-2-3-4-5-20-6-10-23(11-7-20)30(35,36)40-26-16-12-24(13-17-26)31(37,38)39-25-14-8-21(9-15-25)22-18-27(32)29(34)28(33)19-22/h8-9,12-20,23H,2-7,10-11H2,1H3
InChIKeyAKLKDVHQRYICJP-UHFFFAOYSA-N
MW568.57 g/mol
LogP10.26
Rot. Bonds11

About 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene

5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene (PubChem CID 89280470) has the molecular formula C31H31F7O2 and a molecular weight of 568.57 g/mol. Its IUPAC name is 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
PubChem CID89280470
Molecular FormulaC31H31F7O2
Molecular Weight568.57 g/mol
Exact Mass568.22
IUPAC Name5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C31H31F7O2/c1-2-3-4-5-20-6-10-23(11-7-20)30(35,36)40-26-16-12-24(13-17-26)31(37,38)39-25-14-8-21(9-15-25)22-18-27(32)29(34)28(33)19-22/h8-9,12-20,23H,2-7,10-11H2,1H3
InChIKeyAKLKDVHQRYICJP-UHFFFAOYSA-N
XLogP10.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene with MolForge

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Related Compounds

5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 161089736
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
CID 162239496
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 122578222
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene;1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 161470918
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 59330178
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
CID 22883418
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene (CID 89280470) is 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene is CCCCCC1CCC(C(F)(F)Oc2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene?
The InChIKey is AKLKDVHQRYICJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F7O2/c1-2-3-4-5-20-6-10-23(11-7-20)30(35,36)40-26-16-12-24(13-17-26)31(37,38)39-25-14-8-21(9-15-25)22-18-27(32)29(34)28(33)19-22/h8-9,12-20,23H,2-7,10-11H2,1H3.
What are the key properties of 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene?
5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene has a molecular weight of 568.57 g/mol, XLogP of 10.26, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 89280470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).