2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene

C21H21F4IO — CID 154527598

IUPAC2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1cc(CCC2CCC(I)CC2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F4IO/c22-20-13-15(2-1-14-3-8-17(26)9-4-14)5-12-19(20)16-6-10-18(11-7-16)27-21(23,24)25/h5-7,10-14,17H,1-4,8-9H2
InChIKeyFRPGXUZQNSEDKY-UHFFFAOYSA-N
MW492.29 g/mol
LogP7.32
Rot. Bonds5

About 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene

2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 154527598) has the molecular formula C21H21F4IO and a molecular weight of 492.29 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID154527598
Molecular FormulaC21H21F4IO
Molecular Weight492.29 g/mol
Exact Mass492.06
IUPAC Name2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1cc(CCC2CCC(I)CC2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F4IO/c22-20-13-15(2-1-14-3-8-17(26)9-4-14)5-12-19(20)16-6-10-18(11-7-16)27-21(23,24)25/h5-7,10-14,17H,1-4,8-9H2
InChIKeyFRPGXUZQNSEDKY-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.29
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362
4-[2-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]cyclohexan-1-amine
CID 162565754
2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 54120723
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene
CID 19702464
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134620292
2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260684
1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702564
2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260647
1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)
CID 18720734
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 134222817

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene (CID 154527598) is 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene is Fc1cc(CCC2CCC(I)CC2)ccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is FRPGXUZQNSEDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4IO/c22-20-13-15(2-1-14-3-8-17(26)9-4-14)5-12-19(20)16-6-10-18(11-7-16)27-21(23,24)25/h5-7,10-14,17H,1-4,8-9H2.
What are the key properties of 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene?
2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 492.29 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 154527598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).