2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene

C21H21F4IO — CID 162547419

IUPAC2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene
SMILESFc1cc(-c2ccc(CCC3CCC(I)CC3)cc2)cc(F)c1OC(F)F
InChIInChI=1S/C21H21F4IO/c22-18-11-16(12-19(23)20(18)27-21(24)25)15-7-3-13(4-8-15)1-2-14-5-9-17(26)10-6-14/h3-4,7-8,11-12,14,17,21H,1-2,5-6,9-10H2
InChIKeyGVUAHCYBVMLIJH-UHFFFAOYSA-N
MW492.29 g/mol
LogP7.16
Rot. Bonds6

About 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene

2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene (PubChem CID 162547419) has the molecular formula C21H21F4IO and a molecular weight of 492.29 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene
PubChem CID162547419
Molecular FormulaC21H21F4IO
Molecular Weight492.29 g/mol
Exact Mass492.06
IUPAC Name2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene
SMILESFc1cc(-c2ccc(CCC3CCC(I)CC3)cc2)cc(F)c1OC(F)F
InChIInChI=1S/C21H21F4IO/c22-18-11-16(12-19(23)20(18)27-21(24)25)15-7-3-13(4-8-15)1-2-14-5-9-17(26)10-6-14/h3-4,7-8,11-12,14,17,21H,1-2,5-6,9-10H2
InChIKeyGVUAHCYBVMLIJH-UHFFFAOYSA-N
XLogP7.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.29
LogP ≤ 57.16
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

CID 23364828
CID 23364828
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]benzene
CID 22080411
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
2-(difluoromethoxy)-1,3-difluoro-5-(4-methylphenyl)benzene
CID 21026870
4-[2-[4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]phenyl]-2-fluorophenyl]ethyl]-1-pentylsilinane
CID 22867214
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
CID 54571608
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54007665
2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene
CID 154527598
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-5-enylcyclohexyl)ethyl]benzene
CID 54220741
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-[(E)-oct-5-enyl]cyclohexyl]ethyl]benzene
CID 67589893
6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139874142

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene (CID 162547419) is 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene is Fc1cc(-c2ccc(CCC3CCC(I)CC3)cc2)cc(F)c1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene?
The InChIKey is GVUAHCYBVMLIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4IO/c22-18-11-16(12-19(23)20(18)27-21(24)25)15-7-3-13(4-8-15)1-2-14-5-9-17(26)10-6-14/h3-4,7-8,11-12,14,17,21H,1-2,5-6,9-10H2.
What are the key properties of 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene?
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene has a molecular weight of 492.29 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-(4-iodocyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 162547419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).