1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene

C21H19F3O — CID 67763299

IUPAC1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
SMILESCCC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C21H19F3O/c1-2-20(18-8-10-19(11-9-18)25-21(22,23)24)14-12-17(13-15-20)16-6-4-3-5-7-16/h3-14H,2,15H2,1H3
InChIKeyXPUFJIVQSRRVML-UHFFFAOYSA-N
MW344.38 g/mol
LogP6.28
Rot. Bonds4

About 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene

1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene (PubChem CID 67763299) has the molecular formula C21H19F3O and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
PubChem CID67763299
Molecular FormulaC21H19F3O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
SMILESCCC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C21H19F3O/c1-2-20(18-8-10-19(11-9-18)25-21(22,23)24)14-12-17(13-15-20)16-6-4-3-5-7-16/h3-14H,2,15H2,1H3
InChIKeyXPUFJIVQSRRVML-UHFFFAOYSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763525
4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene
CID 174275169
5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene
CID 174457167
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
CID 172735714
CID 172735714
trifluoromethoxybenzene
CID 157402708
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763524
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
CID 175287047
CID 175287047
5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 174430197
4-[1-(4-aminophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
CID 66911320

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene (CID 67763299) is 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene is CCC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene?
The InChIKey is XPUFJIVQSRRVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O/c1-2-20(18-8-10-19(11-9-18)25-21(22,23)24)14-12-17(13-15-20)16-6-4-3-5-7-16/h3-14H,2,15H2,1H3.
What are the key properties of 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene?
1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene has a molecular weight of 344.38 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 67763299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).