1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene

C26H39F3 — CID 139652247

IUPAC1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene
SMILES[2H]c1c([2H])c(C(F)(F)F)c([2H])c([2H])c1CCC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C26H39F3/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)26(27,28)29/h12-13,18-21,23-24H,2-11,14-17H2,1H3/i12D,13D,18D,19D
InChIKeyBXWCVRLTHJYHGQ-HNQHHGMMSA-N
MW412.62 g/mol
LogP8.83
Rot. Bonds8

About 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene

1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene (PubChem CID 139652247) has the molecular formula C26H39F3 and a molecular weight of 412.62 g/mol. Its IUPAC name is 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene
PubChem CID139652247
Molecular FormulaC26H39F3
Molecular Weight412.62 g/mol
Exact Mass412.33
IUPAC Name1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene
SMILES[2H]c1c([2H])c(C(F)(F)F)c([2H])c([2H])c1CCC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C26H39F3/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)26(27,28)29/h12-13,18-21,23-24H,2-11,14-17H2,1H3/i12D,13D,18D,19D
InChIKeyBXWCVRLTHJYHGQ-HNQHHGMMSA-N
XLogP8.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 58.83
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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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene (CID 139652247) is 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene is [2H]c1c([2H])c(C(F)(F)F)c([2H])c([2H])c1CCC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene?
The InChIKey is BXWCVRLTHJYHGQ-HNQHHGMMSA-N. The full InChI is InChI=1S/C26H39F3/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)26(27,28)29/h12-13,18-21,23-24H,2-11,14-17H2,1H3/i12D,13D,18D,19D.
What are the key properties of 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene?
1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene has a molecular weight of 412.62 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene is sourced from PubChem (CID 139652247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).