2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate

C46H51F8IO4S — CID 54275569

IUPAC2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate
SMILESCC1CCC(CCc2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2)CC1.CC1CCC(CCc2ccc(-c3ccc(I)c(F)c3)cc2)CC1.COC(=O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C22H24F4.C21H24FI.C3H3F3O4S/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-13-20(21(23)14-19)22(24,25)26;1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19;1-10-2(7)3(4,5)11(6,8)9/h8-16H,2-7H2,1H3;8-16H,2-7H2,1H3;1H3
InChIKeyRNEKIYLHFKZDDS-UHFFFAOYSA-N
MW978.86 g/mol
LogP14.18
Rot. Bonds10

About 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate

2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate (PubChem CID 54275569) has the molecular formula C46H51F8IO4S and a molecular weight of 978.86 g/mol. Its IUPAC name is 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate.

Molecular Properties

Compound Name2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate
PubChem CID54275569
Molecular FormulaC46H51F8IO4S
Molecular Weight978.86 g/mol
Exact Mass978.24
IUPAC Name2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate
SMILESCC1CCC(CCc2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2)CC1.CC1CCC(CCc2ccc(-c3ccc(I)c(F)c3)cc2)CC1.COC(=O)C(F)(F)S(=O)(=O)F
InChIInChI=1S/C22H24F4.C21H24FI.C3H3F3O4S/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-13-20(21(23)14-19)22(24,25)26;1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19;1-10-2(7)3(4,5)11(6,8)9/h8-16H,2-7H2,1H3;8-16H,2-7H2,1H3;1H3
InChIKeyRNEKIYLHFKZDDS-UHFFFAOYSA-N
XLogP14.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.86
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 20654453
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
2-fluoro-4-[4-[2-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 19695475
1-[2-(4-methylcyclohexyl)ethyl]-4-[4-(trifluoromethyl)phenyl]benzene
CID 22886828
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 19695183
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 90180053
1-fluoro-3-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 18720800
5-[difluoro-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]methoxy]-1,3-difluoro-2-(4-methylphenyl)benzene
CID 20705763
1-methyl-4-[4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 21136661
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
2-fluoro-4-(4-methylphenyl)-1-(trifluoromethyl)benzene
CID 21026890
N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide
CID 135214904

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate?
The IUPAC name of 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate (CID 54275569) is 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate.
What is the SMILES notation for 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate?
The canonical SMILES for 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate is CC1CCC(CCc2ccc(-c3ccc(C(F)(F)F)c(F)c3)cc2)CC1.CC1CCC(CCc2ccc(-c3ccc(I)c(F)c3)cc2)CC1.COC(=O)C(F)(F)S(=O)(=O)F.
What is the InChIKey of 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate?
The InChIKey is RNEKIYLHFKZDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4.C21H24FI.C3H3F3O4S/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-13-20(21(23)14-19)22(24,25)26;1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19;1-10-2(7)3(4,5)11(6,8)9/h8-16H,2-7H2,1H3;8-16H,2-7H2,1H3;1H3.
What are the key properties of 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate?
2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate has a molecular weight of 978.86 g/mol, XLogP of 14.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-iodo-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene;methyl 2,2-difluoro-2-fluorosulfonylacetate is sourced from PubChem (CID 54275569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).