2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene

C36H48F4O — CID 66824344

IUPAC2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C4CCC(c5ccc(OC(F)(F)F)cc5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H48F4O/c1-2-3-4-5-25-6-8-26(9-7-25)27-10-12-30(13-11-27)32-20-23-34(35(37)24-32)31-16-14-28(15-17-31)29-18-21-33(22-19-29)41-36(38,39)40/h18-28,30-31H,2-17H2,1H3
InChIKeyDMBKNXFHAPLERT-UHFFFAOYSA-N
MW572.77 g/mol
LogP11.83
Rot. Bonds9

About 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene

2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene (PubChem CID 66824344) has the molecular formula C36H48F4O and a molecular weight of 572.77 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
PubChem CID66824344
Molecular FormulaC36H48F4O
Molecular Weight572.77 g/mol
Exact Mass572.36
IUPAC Name2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C4CCC(c5ccc(OC(F)(F)F)cc5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H48F4O/c1-2-3-4-5-25-6-8-26(9-7-25)27-10-12-30(13-11-27)32-20-23-34(35(37)24-32)31-16-14-28(15-17-31)29-18-21-33(22-19-29)41-36(38,39)40/h18-28,30-31H,2-17H2,1H3
InChIKeyDMBKNXFHAPLERT-UHFFFAOYSA-N
XLogP11.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]-N-methylcyclohexan-1-amine
CID 145235108
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
CID 66824559
2-[difluoro-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 59328448
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 54522843
1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 76699954
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 20653958

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene?
The IUPAC name of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene (CID 66824344) is 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene.
What is the SMILES notation for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene?
The canonical SMILES for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene is CCCCCC1CCC(C2CCC(c3ccc(C4CCC(c5ccc(OC(F)(F)F)cc5)CC4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene?
The InChIKey is DMBKNXFHAPLERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F4O/c1-2-3-4-5-25-6-8-26(9-7-25)27-10-12-30(13-11-27)32-20-23-34(35(37)24-32)31-16-14-28(15-17-31)29-18-21-33(22-19-29)41-36(38,39)40/h18-28,30-31H,2-17H2,1H3.
What are the key properties of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene?
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene has a molecular weight of 572.77 g/mol, XLogP of 11.83, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene is sourced from PubChem (CID 66824344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).