1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene

C21H17F5O — CID 170360093

IUPAC1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene
SMILESC=CC1CC=C(c2ccc(-c3ccc(F)c(OC(F)(F)F)c3F)cc2)CC1
InChIInChI=1S/C21H17F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-12-18(22)20(19(17)23)27-21(24,25)26/h2,5,7-13H,1,3-4,6H2
InChIKeyPLDJYWFEYCBNBJ-UHFFFAOYSA-N
MW380.36 g/mol
LogP6.90
Rot. Bonds4

About 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene

1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene (PubChem CID 170360093) has the molecular formula C21H17F5O and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene
PubChem CID170360093
Molecular FormulaC21H17F5O
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene
SMILESC=CC1CC=C(c2ccc(-c3ccc(F)c(OC(F)(F)F)c3F)cc2)CC1
InChIInChI=1S/C21H17F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-12-18(22)20(19(17)23)27-21(24,25)26/h2,5,7-13H,1,3-4,6H2
InChIKeyPLDJYWFEYCBNBJ-UHFFFAOYSA-N
XLogP6.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[4-(4-ethenylcyclohexen-1-yl)phenyl]-3-fluorophenyl]oxirane
CID 89077070
1,3-difluoro-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene
CID 155471458
1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731204
1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene
CID 59257281
1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67731617
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67731597
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67739029
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 88993377
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
CID 88993420
4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 88993385
4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene
CID 143773049

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene (CID 170360093) is 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene is C=CC1CC=C(c2ccc(-c3ccc(F)c(OC(F)(F)F)c3F)cc2)CC1.
What is the InChIKey of 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene?
The InChIKey is PLDJYWFEYCBNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-12-18(22)20(19(17)23)27-21(24,25)26/h2,5,7-13H,1,3-4,6H2.
What are the key properties of 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene?
1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene has a molecular weight of 380.36 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethenylcyclohexen-1-yl)phenyl]-2,4-difluoro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 170360093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).