1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene

C23H22F4O — CID 67939835

IUPAC1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene
SMILESCC(C)CC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2cccc(F)c2)C=C1
InChIInChI=1S/C23H22F4O/c1-16(2)15-22(19-6-8-21(9-7-19)28-23(25,26)27)12-10-17(11-13-22)18-4-3-5-20(24)14-18/h3-14,16-17H,15H2,1-2H3
InChIKeySVOLYQKSIIEIDY-UHFFFAOYSA-N
MW390.42 g/mol
LogP6.92
Rot. Bonds5

About 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene

1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene (PubChem CID 67939835) has the molecular formula C23H22F4O and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene
PubChem CID67939835
Molecular FormulaC23H22F4O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene
SMILESCC(C)CC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2cccc(F)c2)C=C1
InChIInChI=1S/C23H22F4O/c1-16(2)15-22(19-6-8-21(9-7-19)28-23(25,26)27)12-10-17(11-13-22)18-4-3-5-20(24)14-18/h3-14,16-17H,15H2,1-2H3
InChIKeySVOLYQKSIIEIDY-UHFFFAOYSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene?
The IUPAC name of 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene (CID 67939835) is 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene.
What is the SMILES notation for 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene?
The canonical SMILES for 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene is CC(C)CC1(c2ccc(OC(F)(F)F)cc2)C=CC(c2cccc(F)c2)C=C1.
What is the InChIKey of 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene?
The InChIKey is SVOLYQKSIIEIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4O/c1-16(2)15-22(19-6-8-21(9-7-19)28-23(25,26)27)12-10-17(11-13-22)18-4-3-5-20(24)14-18/h3-14,16-17H,15H2,1-2H3.
What are the key properties of 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene?
1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene has a molecular weight of 390.42 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenyl]cyclohexa-2,5-dien-1-yl]benzene is sourced from PubChem (CID 67939835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).