5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene

C22H29F3 — CID 20625439

IUPAC5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-20(23)22(25)21(24)14-19/h2,13-18H,1,3-12H2
InChIKeyOIDUZFWQIOZMOY-UHFFFAOYSA-N
MW350.47 g/mol
LogP7.15
Rot. Bonds5

About 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene

5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene (PubChem CID 20625439) has the molecular formula C22H29F3 and a molecular weight of 350.47 g/mol. Its IUPAC name is 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
PubChem CID20625439
Molecular FormulaC22H29F3
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
SMILESC=CCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-20(23)22(25)21(24)14-19/h2,13-18H,1,3-12H2
InChIKeyOIDUZFWQIOZMOY-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
1,2,3-trifluoro-5-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]benzene
CID 54186693
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59246862
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 145235065
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383347
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene (CID 20625439) is 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene is C=CCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene?
The InChIKey is OIDUZFWQIOZMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-20(23)22(25)21(24)14-19/h2,13-18H,1,3-12H2.
What are the key properties of 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene?
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene has a molecular weight of 350.47 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 20625439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).