1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene

C25H32ClF — CID 139724343

IUPAC1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
SMILES[2H]c1c([2H])c(-c2ccc(CCC3CCC(CCCCC)CC3)cc2F)c([2H])c([2H])c1Cl
InChIInChI=1S/C25H32ClF/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-17-24(25(27)18-21)22-13-15-23(26)16-14-22/h12-20H,2-11H2,1H3/i13D,14D,15D,16D
InChIKeyKXNNERUZHVDFHL-DNXUXHMQSA-N
MW391.01 g/mol
LogP8.47
Rot. Bonds8

About 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene

1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 139724343) has the molecular formula C25H32ClF and a molecular weight of 391.01 g/mol. Its IUPAC name is 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
PubChem CID139724343
Molecular FormulaC25H32ClF
Molecular Weight391.01 g/mol
Exact Mass390.24
IUPAC Name1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
SMILES[2H]c1c([2H])c(-c2ccc(CCC3CCC(CCCCC)CC3)cc2F)c([2H])c([2H])c1Cl
InChIInChI=1S/C25H32ClF/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-17-24(25(27)18-21)22-13-15-23(26)16-14-22/h12-20H,2-11H2,1H3/i13D,14D,15D,16D
InChIKeyKXNNERUZHVDFHL-DNXUXHMQSA-N
XLogP8.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.01
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858
5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 54435292
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54224272
2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
CID 57072579
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)
CID 18720734
2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene (CID 139724343) is 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is [2H]c1c([2H])c(-c2ccc(CCC3CCC(CCCCC)CC3)cc2F)c([2H])c([2H])c1Cl.
What is the InChIKey of 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is KXNNERUZHVDFHL-DNXUXHMQSA-N. The full InChI is InChI=1S/C25H32ClF/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-17-24(25(27)18-21)22-13-15-23(26)16-14-22/h12-20H,2-11H2,1H3/i13D,14D,15D,16D.
What are the key properties of 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene?
1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 391.01 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 139724343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).