2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene

C21H31F2IO2 — CID 122536213

IUPAC2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene
SMILESCCCC(I)CCCC1CCC(COc2ccc(OC)c(F)c2F)CC1
InChIInChI=1S/C21H31F2IO2/c1-3-5-17(24)7-4-6-15-8-10-16(11-9-15)14-26-19-13-12-18(25-2)20(22)21(19)23/h12-13,15-17H,3-11,14H2,1-2H3
InChIKeyFIKOGAPBNAXZJN-UHFFFAOYSA-N
MW480.38 g/mol
LogP6.93
Rot. Bonds10

About 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene

2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene (PubChem CID 122536213) has the molecular formula C21H31F2IO2 and a molecular weight of 480.38 g/mol. Its IUPAC name is 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene
PubChem CID122536213
Molecular FormulaC21H31F2IO2
Molecular Weight480.38 g/mol
Exact Mass480.13
IUPAC Name2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene
SMILESCCCC(I)CCCC1CCC(COc2ccc(OC)c(F)c2F)CC1
InChIInChI=1S/C21H31F2IO2/c1-3-5-17(24)7-4-6-15-8-10-16(11-9-15)14-26-19-13-12-18(25-2)20(22)21(19)23/h12-13,15-17H,3-11,14H2,1-2H3
InChIKeyFIKOGAPBNAXZJN-UHFFFAOYSA-N
XLogP6.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxybenzene
CID 145231747
1-butoxy-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene;1-butoxy-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene;2,3-difluoro-1-methoxy-4-[(4-propylcyclohexyl)methoxy]benzene;2,3-difluoro-1-pentoxy-4-[(4-propylcyclohexyl)methoxy]benzene;2,3-difluoro-1-propoxy-4-[(4-propylcyclohexyl)methoxy]benzene;1-ethoxy-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene;1-ethoxy-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene;1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-pentoxybenzene;1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-propoxybenzene;molecular hydrogen
CID 159620361
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
4-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003
2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967195
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene?
The IUPAC name of 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene (CID 122536213) is 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene is CCCC(I)CCCC1CCC(COc2ccc(OC)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene?
The InChIKey is FIKOGAPBNAXZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2IO2/c1-3-5-17(24)7-4-6-15-8-10-16(11-9-15)14-26-19-13-12-18(25-2)20(22)21(19)23/h12-13,15-17H,3-11,14H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene?
2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene has a molecular weight of 480.38 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene is sourced from PubChem (CID 122536213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).