1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene

C27H35F3O — CID 139813157

IUPAC1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene
SMILESCCC(OC(F)(F)F)C(C)CCCC1CCC(c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C27H35F3O/c1-3-26(31-27(28,29)30)20(2)10-9-11-21-16-18-23(19-17-21)25-15-8-7-14-24(25)22-12-5-4-6-13-22/h4-8,12-15,20-21,23,26H,3,9-11,16-19H2,1-2H3
InChIKeySDFYIJFWMRYQOP-UHFFFAOYSA-N
MW432.57 g/mol
LogP8.75
Rot. Bonds9

About 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene

1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene (PubChem CID 139813157) has the molecular formula C27H35F3O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene.

Molecular Properties

Compound Name1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene
PubChem CID139813157
Molecular FormulaC27H35F3O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene
SMILESCCC(OC(F)(F)F)C(C)CCCC1CCC(c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C27H35F3O/c1-3-26(31-27(28,29)30)20(2)10-9-11-21-16-18-23(19-17-21)25-15-8-7-14-24(25)22-12-5-4-6-13-22/h4-8,12-15,20-21,23,26H,3,9-11,16-19H2,1-2H3
InChIKeySDFYIJFWMRYQOP-UHFFFAOYSA-N
XLogP8.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-4-[2-(4-pentylcyclohexyl)phenyl]benzene
CID 154421706
azane;1-cyclopropyl-2-phenylbenzene
CID 174547513
2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene
CID 159707062
1-phenyl-2-(4-prop-2-enylcyclohexyl)benzene
CID 174875446
1-cyclobutyl-2-phenylbenzene
CID 23453799
4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene
CID 70262334
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
1-phenyl-2-propoxy-3,4-bis(4-propylcyclohexyl)benzene
CID 56626667
1,3-difluoro-2-(methoxymethyl)-5-[2-(4-propylcyclohexyl)phenyl]benzene
CID 67571251
2-[4-(2-methylidenepentyl)cyclohexyl]-1-phenyl-4-(trifluoromethoxy)benzene
CID 54294379
4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile
CID 57359220
1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 19702579

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene?
The IUPAC name of 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene (CID 139813157) is 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene.
What is the SMILES notation for 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene?
The canonical SMILES for 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene is CCC(OC(F)(F)F)C(C)CCCC1CCC(c2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene?
The InChIKey is SDFYIJFWMRYQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O/c1-3-26(31-27(28,29)30)20(2)10-9-11-21-16-18-23(19-17-21)25-15-8-7-14-24(25)22-12-5-4-6-13-22/h4-8,12-15,20-21,23,26H,3,9-11,16-19H2,1-2H3.
What are the key properties of 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene?
1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene has a molecular weight of 432.57 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-(trifluoromethoxy)heptyl]cyclohexyl]-2-phenylbenzene is sourced from PubChem (CID 139813157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).