1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene

C17H21F3 — CID 54212260

IUPAC1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
SMILESC=CCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H21F3/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14/h2,10-13H,1,3-9H2
InChIKeyPWSYOSDUOYRNOT-UHFFFAOYSA-N
MW282.35 g/mol
LogP5.73
Rot. Bonds5

About 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene

1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene (PubChem CID 54212260) has the molecular formula C17H21F3 and a molecular weight of 282.35 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
PubChem CID54212260
Molecular FormulaC17H21F3
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
SMILESC=CCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H21F3/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14/h2,10-13H,1,3-9H2
InChIKeyPWSYOSDUOYRNOT-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.35
LogP ≤ 55.73
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'}

Analyze 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
2-(difluoromethoxy)-1,3-difluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 18658510
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
1,2,3-trifluoro-5-[4-[2-(4-hex-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54387673
5-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70177526
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54125940
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,2,3-trifluoro-5-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]benzene
CID 54186693
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pent-4-enylcyclohexyl)phenyl]benzene
CID 59330015
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene?
The IUPAC name of 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene (CID 54212260) is 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene?
The canonical SMILES for 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene is C=CCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene?
The InChIKey is PWSYOSDUOYRNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14/h2,10-13H,1,3-9H2.
What are the key properties of 1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene?
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene has a molecular weight of 282.35 g/mol, XLogP of 5.73, 5 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-pent-4-enylcyclohexyl)benzene is sourced from PubChem (CID 54212260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).