2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene

C35H49F3 — CID 21265179

IUPAC2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(C4CCC(CCCCCCCCCCF)CC4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C35H49F3/c1-26-11-15-28(16-12-26)30-19-21-33(34(37)24-30)31-20-22-32(35(38)25-31)29-17-13-27(14-18-29)10-8-6-4-2-3-5-7-9-23-36/h19-22,24-29H,2-18,23H2,1H3
InChIKeyMIRXZEXQKTUQMN-UHFFFAOYSA-N
MW526.77 g/mol
LogP11.68
Rot. Bonds13

About 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene

2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene (PubChem CID 21265179) has the molecular formula C35H49F3 and a molecular weight of 526.77 g/mol. Its IUPAC name is 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
PubChem CID21265179
Molecular FormulaC35H49F3
Molecular Weight526.77 g/mol
Exact Mass526.38
IUPAC Name2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(C4CCC(CCCCCCCCCCF)CC4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C35H49F3/c1-26-11-15-28(16-12-26)30-19-21-33(34(37)24-30)31-20-22-32(35(38)25-31)29-17-13-27(14-18-29)10-8-6-4-2-3-5-7-9-23-36/h19-22,24-29H,2-18,23H2,1H3
InChIKeyMIRXZEXQKTUQMN-UHFFFAOYSA-N
XLogP11.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 511.68
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

2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 54571988
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
2-fluoro-4-[4-(6-fluorohexyl)cyclohexyl]-1-methylbenzene
CID 20663566
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2,3-difluoro-5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688098
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997
1,2-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 159316188
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
The IUPAC name of 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene (CID 21265179) is 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene is CC1CCC(c2ccc(-c3ccc(C4CCC(CCCCCCCCCCF)CC4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
The InChIKey is MIRXZEXQKTUQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F3/c1-26-11-15-28(16-12-26)30-19-21-33(34(37)24-30)31-20-22-32(35(38)25-31)29-17-13-27(14-18-29)10-8-6-4-2-3-5-7-9-23-36/h19-22,24-29H,2-18,23H2,1H3.
What are the key properties of 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene?
2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene has a molecular weight of 526.77 g/mol, XLogP of 11.68, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 21265179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).