1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene

C27H33F3O — CID 134465089

IUPAC1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
SMILESCCCCCC1CCC(COc2ccc3c(c2F)-c2c-3cc(CCC)c(F)c2F)CC1
InChIInChI=1S/C27H33F3O/c1-3-5-6-8-17-9-11-18(12-10-17)16-31-22-14-13-20-21-15-19(7-4-2)25(28)27(30)24(21)23(20)26(22)29/h13-15,17-18H,3-12,16H2,1-2H3
InChIKeyRKHSMTXEQFXTEQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP8.47
Rot. Bonds9

About 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene

1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene (PubChem CID 134465089) has the molecular formula C27H33F3O and a molecular weight of 430.55 g/mol. Its IUPAC name is 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene.

Molecular Properties

Compound Name1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
PubChem CID134465089
Molecular FormulaC27H33F3O
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
SMILESCCCCCC1CCC(COc2ccc3c(c2F)-c2c-3cc(CCC)c(F)c2F)CC1
InChIInChI=1S/C27H33F3O/c1-3-5-6-8-17-9-11-18(12-10-17)16-31-22-14-13-20-21-15-19(7-4-2)25(28)27(30)24(21)23(20)26(22)29/h13-15,17-18H,3-12,16H2,1-2H3
InChIKeyRKHSMTXEQFXTEQ-UHFFFAOYSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 58.47
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

1,2,8-trifluoro-3-methyl-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134465092
3,4,5-trifluoro-6-[(4-propylcyclohexyl)methoxy]biphenylen-2-ol
CID 134473056
3-(cyclohexylmethoxy)-1,2,8-trifluoro-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134473076
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene
CID 134465173
7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene
CID 134465107
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
5-[2-(6-ethoxy-3,4,5-trifluorobiphenylen-2-yl)ethyl]-2-methyloxane
CID 134478949
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160

Frequently Asked Questions

What is the IUPAC name of 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene?
The IUPAC name of 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene (CID 134465089) is 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene.
What is the SMILES notation for 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene?
The canonical SMILES for 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene is CCCCCC1CCC(COc2ccc3c(c2F)-c2c-3cc(CCC)c(F)c2F)CC1.
What is the InChIKey of 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene?
The InChIKey is RKHSMTXEQFXTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O/c1-3-5-6-8-17-9-11-18(12-10-17)16-31-22-14-13-20-21-15-19(7-4-2)25(28)27(30)24(21)23(20)26(22)29/h13-15,17-18H,3-12,16H2,1-2H3.
What are the key properties of 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene?
1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene has a molecular weight of 430.55 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene is sourced from PubChem (CID 134465089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).