1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene

C32H41F3 — CID 134465165

IUPAC1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene
SMILESCCCCCC1CCC(C2CCC(CCc3ccc4c(c3F)-c3c-4cc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C32H41F3/c1-3-4-5-6-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-25-17-18-26-27-19-20(2)30(33)32(35)29(27)28(26)31(25)34/h17-19,21-24H,3-16H2,1-2H3
InChIKeyLWEANGWOUVPHFZ-UHFFFAOYSA-N
MW482.67 g/mol
LogP10.19
Rot. Bonds8

About 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene

1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene (PubChem CID 134465165) has the molecular formula C32H41F3 and a molecular weight of 482.67 g/mol. Its IUPAC name is 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene.

Molecular Properties

Compound Name1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene
PubChem CID134465165
Molecular FormulaC32H41F3
Molecular Weight482.67 g/mol
Exact Mass482.32
IUPAC Name1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene
SMILESCCCCCC1CCC(C2CCC(CCc3ccc4c(c3F)-c3c-4cc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C32H41F3/c1-3-4-5-6-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-25-17-18-26-27-19-20(2)30(33)32(35)29(27)28(26)31(25)34/h17-19,21-24H,3-16H2,1-2H3
InChIKeyLWEANGWOUVPHFZ-UHFFFAOYSA-N
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene
CID 134465107
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene
CID 134465173
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18658960
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955
1-[2-(4-cyclohexylcyclohexyl)ethyl]-2,3-difluoro-4-methylbenzene
CID 142376936
1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
CID 134465089
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1,2,8-trifluoro-3-methyl-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134465092
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
3-butyl-1,2,8-trifluoro-7-pentylbiphenylene
CID 134464976

Frequently Asked Questions

What is the IUPAC name of 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene?
The IUPAC name of 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene (CID 134465165) is 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene.
What is the SMILES notation for 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene?
The canonical SMILES for 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene is CCCCCC1CCC(C2CCC(CCc3ccc4c(c3F)-c3c-4cc(C)c(F)c3F)CC2)CC1.
What is the InChIKey of 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene?
The InChIKey is LWEANGWOUVPHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3/c1-3-4-5-6-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-25-17-18-26-27-19-20(2)30(33)32(35)29(27)28(26)31(25)34/h17-19,21-24H,3-16H2,1-2H3.
What are the key properties of 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene?
1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene has a molecular weight of 482.67 g/mol, XLogP of 10.19, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene is sourced from PubChem (CID 134465165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).