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

C22H21F3O — CID 67763525

IUPAC1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
SMILESCCCC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2ccccc2)=CC1
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/h3-13,15H,2,14,16H2,1H3
InChIKeySQPPPAVBNHELRJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP6.67
Rot. Bonds5

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

1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene (PubChem CID 67763525) has the molecular formula C22H21F3O and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
PubChem CID67763525
Molecular FormulaC22H21F3O
Molecular Weight358.40 g/mol
Exact Mass358.15
IUPAC Name1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
SMILESCCCC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2ccccc2)=CC1
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/h3-13,15H,2,14,16H2,1H3
InChIKeySQPPPAVBNHELRJ-UHFFFAOYSA-N
XLogP6.67
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 ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-ethyl-4-phenylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763299
4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene
CID 174275169
1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763524
4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508483
5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene
CID 174457167
1-[2-[1-(difluoromethoxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-ethylbenzene
CID 174249952
5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 174430197
5-(2,2-difluoroethenyl)-2-phenyl-5-propoxycyclohexa-1,3-diene
CID 70398000
3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanal
CID 87754132
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
trifluoromethoxybenzene
CID 157402708
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene (CID 67763525) is 1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene is CCCC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene?
The InChIKey is SQPPPAVBNHELRJ-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/h3-13,15H,2,14,16H2,1H3.
What are the key properties of 1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene?
1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene has a molecular weight of 358.40 g/mol, XLogP of 6.67, 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-2,4-dien-1-yl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 67763525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).