1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene

C17H25I — CID 54568264

IUPAC1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene
SMILES[2H][C@@H]1C[C@@H](CCCCC)CC([2H])([2H])C1c1ccc(I)cc1
InChIInChI=1S/C17H25I/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3/t14-,15?/i8D,9D2/t8-,14-,15?/m1/s1
InChIKeyZVJXAYCOQJDVMP-DCVSWRCMSA-N
MW359.31 g/mol
LogP6.15
Rot. Bonds5

About 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene

1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene (PubChem CID 54568264) has the molecular formula C17H25I and a molecular weight of 359.31 g/mol. Its IUPAC name is 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene.

Molecular Properties

Compound Name1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene
PubChem CID54568264
Molecular FormulaC17H25I
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Name1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene
SMILES[2H][C@@H]1C[C@@H](CCCCC)CC([2H])([2H])C1c1ccc(I)cc1
InChIInChI=1S/C17H25I/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3/t14-,15?/i8D,9D2/t8-,14-,15?/m1/s1
InChIKeyZVJXAYCOQJDVMP-DCVSWRCMSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene
CID 58839945
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene
CID 54411513
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene
CID 54185149
1-(4-iodophenyl)-1-methyl-4-pentylsilinane
CID 54321062
1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 59967324
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenol
CID 142281267

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene?
The IUPAC name of 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene (CID 54568264) is 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene.
What is the SMILES notation for 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene?
The canonical SMILES for 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene is [2H][C@@H]1C[C@@H](CCCCC)CC([2H])([2H])C1c1ccc(I)cc1.
What is the InChIKey of 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene?
The InChIKey is ZVJXAYCOQJDVMP-DCVSWRCMSA-N. The full InChI is InChI=1S/C17H25I/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3/t14-,15?/i8D,9D2/t8-,14-,15?/m1/s1.
What are the key properties of 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene?
1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene has a molecular weight of 359.31 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene is sourced from PubChem (CID 54568264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).