1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene

C12H17F3O — CID 90036245

IUPAC1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene
SMILESCCCCCCOC1(F)C(F)=CC=CC1F
InChIInChI=1S/C12H17F3O/c1-2-3-4-5-9-16-12(15)10(13)7-6-8-11(12)14/h6-8,10H,2-5,9H2,1H3
InChIKeyWGJKLAOWBKKFPI-UHFFFAOYSA-N
MW234.26 g/mol
LogP4.01
Rot. Bonds6

About 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene

1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene (PubChem CID 90036245) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene
PubChem CID90036245
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene
SMILESCCCCCCOC1(F)C(F)=CC=CC1F
InChIInChI=1S/C12H17F3O/c1-2-3-4-5-9-16-12(15)10(13)7-6-8-11(12)14/h6-8,10H,2-5,9H2,1H3
InChIKeyWGJKLAOWBKKFPI-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-3,6-dihydro-2H-pyran
CID 12536732
5,6-Difluoro-5-heptoxycyclohexa-1,3-diene
CID 21746763
5-Ethoxy-1,5-difluorocyclohexa-1,3-diene
CID 68810600
1,4-Difluoro-2-hexyloxybenzene-1-boronic acid
CID 69882765
5-Ethoxy-5,6-difluorocyclohexa-1,3-diene
CID 70399735
2,3,4-Trifluoro-3-hexyloxyphenyl boronic acid
CID 90036960
5-Butoxy-6-fluorocyclohexa-1,3-diene
CID 118281991
2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene
CID 122432431
1,5-Difluoro-5-propan-2-yloxycyclohexa-1,3-diene
CID 140158375
5-Ethoxy-2,5-difluorocyclohexa-1,3-diene
CID 141737952
5-Ethoxy-2,6-difluorocyclohexa-1,3-diene
CID 144113117
2-Ethyl-6-fluoro-5-pentoxycyclohexa-1,3-diene
CID 144971681

Frequently Asked Questions

What is the IUPAC name of 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene?
The IUPAC name of 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene (CID 90036245) is 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene.
What is the SMILES notation for 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene?
The canonical SMILES for 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene is CCCCCCOC1(F)C(F)=CC=CC1F.
What is the InChIKey of 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene?
The InChIKey is WGJKLAOWBKKFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-2-3-4-5-9-16-12(15)10(13)7-6-8-11(12)14/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene?
1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene has a molecular weight of 234.26 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trifluoro-6-hexoxycyclohexa-1,3-diene is sourced from PubChem (CID 90036245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).