1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene

C22H24F4 — CID 139724372

IUPAC1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene
SMILES[2H]c1cc(-c2c([2H])c(F)c(F)c(F)c2[2H])c(F)c([2H])c1CCC1CCC(CC)CC1
InChIInChI=1S/C22H24F4/c1-2-14-3-5-15(6-4-14)7-8-16-9-10-18(19(23)11-16)17-12-20(24)22(26)21(25)13-17/h9-15H,2-8H2,1H3/i9D,11D,12D,13D
InChIKeyURIYYCWDPIVDGG-BGJLOWGCSA-N
MW368.45 g/mol
LogP7.06
Rot. Bonds5

About 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene

1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene (PubChem CID 139724372) has the molecular formula C22H24F4 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene.

Molecular Properties

Compound Name1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene
PubChem CID139724372
Molecular FormulaC22H24F4
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene
SMILES[2H]c1cc(-c2c([2H])c(F)c(F)c(F)c2[2H])c(F)c([2H])c1CCC1CCC(CC)CC1
InChIInChI=1S/C22H24F4/c1-2-14-3-5-15(6-4-14)7-8-16-9-10-18(19(23)11-16)17-12-20(24)22(26)21(25)13-17/h9-15H,2-8H2,1H3/i9D,11D,12D,13D
InChIKeyURIYYCWDPIVDGG-BGJLOWGCSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,4-trideuterio-3-[2-deuterio-4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-5,6-difluorobenzene
CID 139724412
1,2,3,4-tetradeuterio-5-[2-(4-ethylcyclohexyl)ethyl]benzene
CID 139724395
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 139724343
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
1-[2-(4-ethylcyclohexyl)ethyl]-2,4-difluorobenzene
CID 18610850
ethyl-[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]silane
CID 123749784
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
5-butyl-2-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]pyridine
CID 18638393
1-(4-ethylcyclohexyl)-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene
CID 54218031
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58839855
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474

Frequently Asked Questions

What is the IUPAC name of 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene?
The IUPAC name of 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene (CID 139724372) is 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene.
What is the SMILES notation for 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene?
The canonical SMILES for 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene is [2H]c1cc(-c2c([2H])c(F)c(F)c(F)c2[2H])c(F)c([2H])c1CCC1CCC(CC)CC1.
What is the InChIKey of 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene?
The InChIKey is URIYYCWDPIVDGG-BGJLOWGCSA-N. The full InChI is InChI=1S/C22H24F4/c1-2-14-3-5-15(6-4-14)7-8-16-9-10-18(19(23)11-16)17-12-20(24)22(26)21(25)13-17/h9-15H,2-8H2,1H3/i9D,11D,12D,13D.
What are the key properties of 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene?
1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene has a molecular weight of 368.45 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dideuterio-2-[3,5-dideuterio-4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-4,5,6-trifluorobenzene is sourced from PubChem (CID 139724372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).