5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene

C29H33F5O — CID 122578222

IUPAC5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
SMILESCCCCC1C=CC(C2CCC(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C29H33F5O/c1-2-3-4-19-5-7-20(8-6-19)21-9-13-24(14-10-21)29(33,34)35-25-15-11-22(12-16-25)23-17-26(30)28(32)27(31)18-23/h5,7,11-12,15-21,24H,2-4,6,8-10,13-14H2,1H3
InChIKeyDOXLVLXGBOPJTA-UHFFFAOYSA-N
MW492.57 g/mol
LogP9.32
Rot. Bonds8

About 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene

5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene (PubChem CID 122578222) has the molecular formula C29H33F5O and a molecular weight of 492.57 g/mol. Its IUPAC name is 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
PubChem CID122578222
Molecular FormulaC29H33F5O
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC Name5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
SMILESCCCCC1C=CC(C2CCC(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C29H33F5O/c1-2-3-4-19-5-7-20(8-6-19)21-9-13-24(14-10-21)29(33,34)35-25-15-11-22(12-16-25)23-17-26(30)28(32)27(31)18-23/h5,7,11-12,15-21,24H,2-4,6,8-10,13-14H2,1H3
InChIKeyDOXLVLXGBOPJTA-UHFFFAOYSA-N
XLogP9.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene with MolForge

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Related Compounds

5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine
CID 122578226
1-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-4-fluorobenzene
CID 122578043
5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 89280470
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
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohex-2-en-1-yl)cyclohexyl]benzene
CID 122578154
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
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-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
5-[[4-(4-butylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;5-[[4-(4-cyclopropylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;5-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 158351273
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene (CID 122578222) is 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene is CCCCC1C=CC(C2CCC(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene?
The InChIKey is DOXLVLXGBOPJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F5O/c1-2-3-4-19-5-7-20(8-6-19)21-9-13-24(14-10-21)29(33,34)35-25-15-11-22(12-16-25)23-17-26(30)28(32)27(31)18-23/h5,7,11-12,15-21,24H,2-4,6,8-10,13-14H2,1H3.
What are the key properties of 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene?
5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene has a molecular weight of 492.57 g/mol, XLogP of 9.32, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(4-butylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 122578222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).