1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene

C18H21F3O — CID 18689234

IUPAC1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene
SMILESC/C=C/C=C/COC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C18H21F3O/c1-2-3-4-5-10-22-15-8-6-13(7-9-15)14-11-16(19)18(21)17(20)12-14/h2-5,11-13,15H,6-10H2,1H3/b3-2+,5-4+
InChIKeyHTKJCYAQIBBFFS-MQQKCMAXSA-N
MW310.36 g/mol
LogP5.28
Rot. Bonds5

About 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene

1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene (PubChem CID 18689234) has the molecular formula C18H21F3O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene
PubChem CID18689234
Molecular FormulaC18H21F3O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene
SMILESC/C=C/C=C/COC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C18H21F3O/c1-2-3-4-5-10-22-15-8-6-13(7-9-15)14-11-16(19)18(21)17(20)12-14/h2-5,11-13,15H,6-10H2,1H3/b3-2+,5-4+
InChIKeyHTKJCYAQIBBFFS-MQQKCMAXSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene (CID 18689234) is 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene is C/C=C/C=C/COC1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene?
The InChIKey is HTKJCYAQIBBFFS-MQQKCMAXSA-N. The full InChI is InChI=1S/C18H21F3O/c1-2-3-4-5-10-22-15-8-6-13(7-9-15)14-11-16(19)18(21)17(20)12-14/h2-5,11-13,15H,6-10H2,1H3/b3-2+,5-4+.
What are the key properties of 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene?
1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene has a molecular weight of 310.36 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]benzene is sourced from PubChem (CID 18689234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).