1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene

C25H39F3 — CID 22373781

IUPAC1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene
SMILESCCCCCC1CCC(C2CCC(CCC3(F)C=CCC(F)=C3F)CC2)CC1
InChIInChI=1S/C25H39F3/c1-2-3-4-6-19-8-12-21(13-9-19)22-14-10-20(11-15-22)16-18-25(28)17-5-7-23(26)24(25)27/h5,17,19-22H,2-4,6-16,18H2,1H3
InChIKeyVIFKBOVIEDKKLT-UHFFFAOYSA-N
MW396.58 g/mol
LogP8.78
Rot. Bonds8

About 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene

1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene (PubChem CID 22373781) has the molecular formula C25H39F3 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene
PubChem CID22373781
Molecular FormulaC25H39F3
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene
SMILESCCCCCC1CCC(C2CCC(CCC3(F)C=CCC(F)=C3F)CC2)CC1
InChIInChI=1S/C25H39F3/c1-2-3-4-6-19-8-12-21(13-9-19)22-14-10-20(11-15-22)16-18-25(28)17-5-7-23(26)24(25)27/h5,17,19-22H,2-4,6-16,18H2,1H3
InChIKeyVIFKBOVIEDKKLT-UHFFFAOYSA-N
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-3-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene
CID 22373800
1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene
CID 18702610
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-(fluoromethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 18533814
ethane;1-ethyl-4-(4-pentylcyclohexyl)cyclohexane;methane
CID 164590716
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
hexane;pentylcyclopropane
CID 159592467
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene?
The IUPAC name of 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene (CID 22373781) is 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene.
What is the SMILES notation for 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene?
The canonical SMILES for 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene is CCCCCC1CCC(C2CCC(CCC3(F)C=CCC(F)=C3F)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene?
The InChIKey is VIFKBOVIEDKKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3/c1-2-3-4-6-19-8-12-21(13-9-19)22-14-10-20(11-15-22)16-18-25(28)17-5-7-23(26)24(25)27/h5,17,19-22H,2-4,6-16,18H2,1H3.
What are the key properties of 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene?
1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene has a molecular weight of 396.58 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene is sourced from PubChem (CID 22373781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).