1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene

C22H21F3O — CID 67763524

IUPAC1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene
SMILESCCCC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C22H21F3O/c1-2-14-21(19-8-10-20(11-9-19)26-22(23,24)25)15-12-18(13-16-21)17-6-4-3-5-7-17/h3-13,15-16,18H,2,14H2,1H3
InChIKeyFNVNMMKJTZHFQN-UHFFFAOYSA-N
MW358.40 g/mol
LogP6.53
Rot. Bonds5

About 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene

1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene (PubChem CID 67763524) has the molecular formula C22H21F3O and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene
PubChem CID67763524
Molecular FormulaC22H21F3O
Molecular Weight358.40 g/mol
Exact Mass358.15
IUPAC Name1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene
SMILESCCCC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C22H21F3O/c1-2-14-21(19-8-10-20(11-9-19)26-22(23,24)25)15-12-18(13-16-21)17-6-4-3-5-7-17/h3-13,15-16,18H,2,14H2,1H3
InChIKeyFNVNMMKJTZHFQN-UHFFFAOYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene (CID 67763524) is 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene is CCCC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene?
The InChIKey is FNVNMMKJTZHFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O/c1-2-14-21(19-8-10-20(11-9-19)26-22(23,24)25)15-12-18(13-16-21)17-6-4-3-5-7-17/h3-13,15-16,18H,2,14H2,1H3.
What are the key properties of 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene?
1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene has a molecular weight of 358.40 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 67763524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).