1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene

C17H19F3 — CID 173325624

IUPAC1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene
SMILESC=CC=CC1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H19F3/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18,19)20/h2-4,9-14H,1,5-8H2
InChIKeyCVHQSDOASVNGKT-UHFFFAOYSA-N
MW280.33 g/mol
LogP5.72
Rot. Bonds3

About 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene

1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene (PubChem CID 173325624) has the molecular formula C17H19F3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene
PubChem CID173325624
Molecular FormulaC17H19F3
Molecular Weight280.33 g/mol
Exact Mass280.14
IUPAC Name1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene
SMILESC=CC=CC1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H19F3/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18,19)20/h2-4,9-14H,1,5-8H2
InChIKeyCVHQSDOASVNGKT-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.33
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)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

(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19613630
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
1-[4-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 54303334
1-[4-[(E)-4-(4-ethylcyclohexyl)but-1-enyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 139629431
1-[4-(4-buta-1,3-dienylcyclohexyl)cyclohexyl]-4-propylbenzene
CID 173325591
(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613483
4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile
CID 173325637
1,4-bis[4-[(E)-2-chloroethenyl]cyclohexyl]benzene
CID 18656188
1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 70820945
1-[(E)-2-[(3R)-3-ethenylcyclopentyl]ethenyl]-4-(trifluoromethyl)benzene
CID 166936181
1-(3-methylidenecyclopentyl)-4-(trifluoromethyl)benzene
CID 23635560
2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 22915757

Frequently Asked Questions

What is the IUPAC name of 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene (CID 173325624) is 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene is C=CC=CC1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene?
The InChIKey is CVHQSDOASVNGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18,19)20/h2-4,9-14H,1,5-8H2.
What are the key properties of 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene?
1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene has a molecular weight of 280.33 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 173325624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).