1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene

C22H26F2 — CID 139724412

IUPAC1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene
SMILES[2H]c1cc(CCC2CCC(CC)CC2)ccc1-c1c([2H])c([2H])c(F)c(F)c1[2H]
InChIInChI=1S/C22H26F2/c1-2-16-3-5-17(6-4-16)7-8-18-9-11-19(12-10-18)20-13-14-21(23)22(24)15-20/h9-17H,2-8H2,1H3/i11D,13D,14D,15D
InChIKeyHIYAYZZTEIFLHM-WPZPMCTRSA-N
MW332.47 g/mol
LogP6.78
Rot. Bonds5

About 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene

1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene (PubChem CID 139724412) has the molecular formula C22H26F2 and a molecular weight of 332.47 g/mol. Its IUPAC name is 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene.

Molecular Properties

Compound Name1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene
PubChem CID139724412
Molecular FormulaC22H26F2
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene
SMILES[2H]c1cc(CCC2CCC(CC)CC2)ccc1-c1c([2H])c([2H])c(F)c(F)c1[2H]
InChIInChI=1S/C22H26F2/c1-2-16-3-5-17(6-4-16)7-8-18-9-11-19(12-10-18)20-13-14-21(23)22(24)15-20/h9-17H,2-8H2,1H3/i11D,13D,14D,15D
InChIKeyHIYAYZZTEIFLHM-WPZPMCTRSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene
CID 139724372
1,2,3,4-tetradeuterio-5-[2-(4-ethylcyclohexyl)ethyl]benzene
CID 139724395
1-(4-ethylcyclohexyl)-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene
CID 54218031
1-[2-(4-ethylcyclohexyl)ethyl]-2-fluoro-4-[2-(4-propylphenyl)ethyl]benzene
CID 172817862
5-ethoxy-2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]pyridine
CID 18609094
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]pyridazine
CID 57057112
6-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1-fluoro-2-propylnaphthalene
CID 139861143
ethyl-[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]silane
CID 123749784
1-[2-(4-ethylcyclohexyl)ethyl]-4-[3-(4-ethylcyclohexyl)propoxy]benzene
CID 19739072
2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,3-dioxolane
CID 67980435
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[4-(fluoromethyl)phenyl]benzene
CID 21265275

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene?
The IUPAC name of 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene (CID 139724412) is 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene.
What is the SMILES notation for 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene?
The canonical SMILES for 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene is [2H]c1cc(CCC2CCC(CC)CC2)ccc1-c1c([2H])c([2H])c(F)c(F)c1[2H].
What is the InChIKey of 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene?
The InChIKey is HIYAYZZTEIFLHM-WPZPMCTRSA-N. The full InChI is InChI=1S/C22H26F2/c1-2-16-3-5-17(6-4-16)7-8-18-9-11-19(12-10-18)20-13-14-21(23)22(24)15-20/h9-17H,2-8H2,1H3/i11D,13D,14D,15D.
What are the key properties of 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene?
1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene has a molecular weight of 332.47 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene is sourced from PubChem (CID 139724412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).