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

C21H29F3 — CID 67680831

IUPAC1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene
SMILESCCCCCC1CCC(CCC=Cc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C21H29F3/c1-2-3-4-7-16-10-12-17(13-11-16)8-5-6-9-18-14-19(22)21(24)20(23)15-18/h6,9,14-17H,2-5,7-8,10-13H2,1H3
InChIKeyPGJQIYTVFCWTIQ-UHFFFAOYSA-N
MW338.46 g/mol
LogP7.28
Rot. Bonds8

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

1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene (PubChem CID 67680831) has the molecular formula C21H29F3 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene
PubChem CID67680831
Molecular FormulaC21H29F3
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene
SMILESCCCCCC1CCC(CCC=Cc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C21H29F3/c1-2-3-4-7-16-10-12-17(13-11-16)8-5-6-9-18-14-19(22)21(24)20(23)15-18/h6,9,14-17H,2-5,7-8,10-13H2,1H3
InChIKeyPGJQIYTVFCWTIQ-UHFFFAOYSA-N
XLogP7.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 57.28
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'}

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Related Compounds

1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-1-enyl]-4-propylbenzene
CID 173321829
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-2-enyl]benzene
CID 54497381
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 76772398
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
1-(4-heptylcyclohexyl)-4-(5,5,5-trifluoropent-1-enyl)benzene
CID 54292273
hexane;pentylcyclopropane
CID 159592467
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene (CID 67680831) is 1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene is CCCCCC1CCC(CCC=Cc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene?
The InChIKey is PGJQIYTVFCWTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3/c1-2-3-4-7-16-10-12-17(13-11-16)8-5-6-9-18-14-19(22)21(24)20(23)15-18/h6,9,14-17H,2-5,7-8,10-13H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene?
1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene has a molecular weight of 338.46 g/mol, XLogP of 7.28, 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-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene is sourced from PubChem (CID 67680831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).