2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene

C33H38F6OS — CID 134408932

IUPAC2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene
SMILESCCCCCc1ccc2c(F)c(C3CCC(C4CCC(OCc5cc(F)c(C(F)(F)F)c(F)c5)CC4)CC3)sc2c1
InChIInChI=1S/C33H38F6OS/c1-2-3-4-5-20-6-15-26-29(18-20)41-32(31(26)36)24-9-7-22(8-10-24)23-11-13-25(14-12-23)40-19-21-16-27(34)30(28(35)17-21)33(37,38)39/h6,15-18,22-25H,2-5,7-14,19H2,1H3
InChIKeyLWJHPLDVJAPCBF-UHFFFAOYSA-N
MW596.72 g/mol
LogP11.12
Rot. Bonds9

About 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene

2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene (PubChem CID 134408932) has the molecular formula C33H38F6OS and a molecular weight of 596.72 g/mol. Its IUPAC name is 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene.

Molecular Properties

Compound Name2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene
PubChem CID134408932
Molecular FormulaC33H38F6OS
Molecular Weight596.72 g/mol
Exact Mass596.25
IUPAC Name2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene
SMILESCCCCCc1ccc2c(F)c(C3CCC(C4CCC(OCc5cc(F)c(C(F)(F)F)c(F)c5)CC4)CC3)sc2c1
InChIInChI=1S/C33H38F6OS/c1-2-3-4-5-20-6-15-26-29(18-20)41-32(31(26)36)24-9-7-22(8-10-24)23-11-13-25(14-12-23)40-19-21-16-27(34)30(28(35)17-21)33(37,38)39/h6,15-18,22-25H,2-5,7-14,19H2,1H3
InChIKeyLWJHPLDVJAPCBF-UHFFFAOYSA-N
XLogP11.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59329068
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856361
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
CID 20654014
5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 59328306
6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene
CID 88849765
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-ethoxy-3-fluoro-1-benzothiophene
CID 134408722
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]oxy-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 89280301
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine
CID 139872473
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
2-[4-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]ethyl]phenyl]-6-ethoxy-3-fluoro-1-benzothiophene
CID 134408681
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883992
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene?
The IUPAC name of 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene (CID 134408932) is 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene.
What is the SMILES notation for 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene?
The canonical SMILES for 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene is CCCCCc1ccc2c(F)c(C3CCC(C4CCC(OCc5cc(F)c(C(F)(F)F)c(F)c5)CC4)CC3)sc2c1.
What is the InChIKey of 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene?
The InChIKey is LWJHPLDVJAPCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6OS/c1-2-3-4-5-20-6-15-26-29(18-20)41-32(31(26)36)24-9-7-22(8-10-24)23-11-13-25(14-12-23)40-19-21-16-27(34)30(28(35)17-21)33(37,38)39/h6,15-18,22-25H,2-5,7-14,19H2,1H3.
What are the key properties of 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene?
2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene has a molecular weight of 596.72 g/mol, XLogP of 11.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-3-fluoro-6-pentyl-1-benzothiophene is sourced from PubChem (CID 134408932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).