1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene

C27H39F3 — CID 54497381

IUPAC1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene
SMILESCCCCCC1CCC(C2CCC(CC=CCc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H39F3/c1-2-3-4-7-20-10-14-23(15-11-20)24-16-12-21(13-17-24)8-5-6-9-22-18-25(28)27(30)26(29)19-22/h5-6,18-21,23-24H,2-4,7-17H2,1H3
InChIKeyYABOLUBFSPEXGM-UHFFFAOYSA-N
MW420.60 g/mol
LogP8.79
Rot. Bonds9

About 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene

1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene (PubChem CID 54497381) has the molecular formula C27H39F3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene
PubChem CID54497381
Molecular FormulaC27H39F3
Molecular Weight420.60 g/mol
Exact Mass420.30
IUPAC Name1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene
SMILESCCCCCC1CCC(C2CCC(CC=CCc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H39F3/c1-2-3-4-7-20-10-14-23(15-11-20)24-16-12-21(13-17-24)8-5-6-9-22-18-25(28)27(30)26(29)19-22/h5-6,18-21,23-24H,2-4,7-17H2,1H3
InChIKeyYABOLUBFSPEXGM-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[(Z)-4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene
CID 67680833
1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-2-enyl]benzene
CID 57097862
1-pentyl-4-[(Z)-4-(4-pentylcyclohexyl)but-2-enyl]benzene
CID 173321823
1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 125478979
1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene
CID 67680831
1,2,3-trifluoro-5-[4-(4-hex-2-enylcyclohexyl)cyclohexyl]benzene
CID 54188231
1,2,3-trifluoro-5-[4-[4-[(E)-hex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589936
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]benzene
CID 20654014

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene (CID 54497381) is 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene is CCCCCC1CCC(C2CCC(CC=CCc3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene?
The InChIKey is YABOLUBFSPEXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3/c1-2-3-4-7-20-10-14-23(15-11-20)24-16-12-21(13-17-24)8-5-6-9-22-18-25(28)27(30)26(29)19-22/h5-6,18-21,23-24H,2-4,7-17H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene?
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene has a molecular weight of 420.60 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene is sourced from PubChem (CID 54497381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).