2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

C20H31F3O — CID 56631371

IUPAC2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C20H31F3O/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)24-15-20(21,22)23/h11-13,16-17,19H,2-10,14-15H2,1H3
InChIKeyPQBCNTPNXUIORH-UHFFFAOYSA-N
MW344.46 g/mol
LogP6.60
Rot. Bonds8

About 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 56631371) has the molecular formula C20H31F3O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID56631371
Molecular FormulaC20H31F3O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C20H31F3O/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)24-15-20(21,22)23/h11-13,16-17,19H,2-10,14-15H2,1H3
InChIKeyPQBCNTPNXUIORH-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 54327007
CID 54552566
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CID 56606008
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CID 56610682
CID 56610682
CID 56611013
CID 56611013
CID 56611209
CID 56611209
CID 56611573
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CID 56611649
CID 56611649

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 56631371) is 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1.
What is the InChIKey of 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is PQBCNTPNXUIORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)24-15-20(21,22)23/h11-13,16-17,19H,2-10,14-15H2,1H3.
What are the key properties of 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 344.46 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56631371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).