5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C30H33F7O — CID 118283125

IUPAC5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(C3CCC(C4CCC(C5CCCC5)CC4)CC3)cc2F)cc(F)c1F
InChIInChI=1S/C30H33F7O/c31-24-13-22(14-25(32)28(24)30(36,37)38-23-15-26(33)29(35)27(34)16-23)21-11-9-20(10-12-21)19-7-5-18(6-8-19)17-3-1-2-4-17/h13-21H,1-12H2
InChIKeyHXSPQGHAGSZWBJ-UHFFFAOYSA-N
MW542.58 g/mol
LogP9.78
Rot. Bonds6

About 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 118283125) has the molecular formula C30H33F7O and a molecular weight of 542.58 g/mol. Its IUPAC name is 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
PubChem CID118283125
Molecular FormulaC30H33F7O
Molecular Weight542.58 g/mol
Exact Mass542.24
IUPAC Name5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(C3CCC(C4CCC(C5CCCC5)CC4)CC3)cc2F)cc(F)c1F
InChIInChI=1S/C30H33F7O/c31-24-13-22(14-25(32)28(24)30(36,37)38-23-15-26(33)29(35)27(34)16-23)21-11-9-20(10-12-21)19-7-5-18(6-8-19)17-3-1-2-4-17/h13-21H,1-12H2
InChIKeyHXSPQGHAGSZWBJ-UHFFFAOYSA-N
XLogP9.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene with MolForge

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene
CID 122578021
5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283137
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
5-(4-cyclohexylcyclohexyl)-1,3-difluoro-2-(trifluoromethyl)benzene
CID 162547060
1-cyclohexyl-4-(3,4,5-trifluorophenyl)cycloheptane
CID 134447912
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-methylphenyl)benzene;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 161374857
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59328288
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 118601490
5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59328691
6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]oxan-2-ol
CID 59207573
5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 59329654

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 118283125) is 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is Fc1cc(OC(F)(F)c2c(F)cc(C3CCC(C4CCC(C5CCCC5)CC4)CC3)cc2F)cc(F)c1F.
What is the InChIKey of 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The InChIKey is HXSPQGHAGSZWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F7O/c31-24-13-22(14-25(32)28(24)30(36,37)38-23-15-26(33)29(35)27(34)16-23)21-11-9-20(10-12-21)19-7-5-18(6-8-19)17-3-1-2-4-17/h13-21H,1-12H2.
What are the key properties of 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 542.58 g/mol, XLogP of 9.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 118283125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).