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

C23H22F4O — CID 174275169

IUPAC4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene
SMILESCCCCC1(c2ccc(OC(F)(F)F)c(F)c2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C23H22F4O/c1-2-3-13-22(14-11-18(12-15-22)17-7-5-4-6-8-17)19-9-10-21(20(24)16-19)28-23(25,26)27/h4-12,14,16H,2-3,13,15H2,1H3
InChIKeyVILNSWDEPPXVMU-UHFFFAOYSA-N
MW390.42 g/mol
LogP7.20
Rot. Bonds6

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

4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene (PubChem CID 174275169) has the molecular formula C23H22F4O and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene
PubChem CID174275169
Molecular FormulaC23H22F4O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene
SMILESCCCCC1(c2ccc(OC(F)(F)F)c(F)c2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C23H22F4O/c1-2-3-13-22(14-11-18(12-15-22)17-7-5-4-6-8-17)19-9-10-21(20(24)16-19)28-23(25,26)27/h4-12,14,16H,2-3,13,15H2,1H3
InChIKeyVILNSWDEPPXVMU-UHFFFAOYSA-N
XLogP7.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene (CID 174275169) is 4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene is CCCCC1(c2ccc(OC(F)(F)F)c(F)c2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene?
The InChIKey is VILNSWDEPPXVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4O/c1-2-3-13-22(14-11-18(12-15-22)17-7-5-4-6-8-17)19-9-10-21(20(24)16-19)28-23(25,26)27/h4-12,14,16H,2-3,13,15H2,1H3.
What are the key properties of 4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene?
4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene has a molecular weight of 390.42 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 174275169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).