1,3,3-trifluorocyclohexa-1,4-diene

C6H5F3 — CID 23511548

IUPAC1,3,3-trifluorocyclohexa-1,4-diene
SMILESFC1=CC(F)(F)C=CC1
InChIInChI=1S/C6H5F3/c7-5-2-1-3-6(8,9)4-5/h1,3-4H,2H2
InChIKeyHKHBLGRHVJHGCV-UHFFFAOYSA-N
MW134.10 g/mol
LogP2.43
Rot. Bonds

About 1,3,3-trifluorocyclohexa-1,4-diene

1,3,3-trifluorocyclohexa-1,4-diene (PubChem CID 23511548) has the molecular formula C6H5F3 and a molecular weight of 134.10 g/mol. Its IUPAC name is 1,3,3-trifluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3,3-trifluorocyclohexa-1,4-diene
PubChem CID23511548
Molecular FormulaC6H5F3
Molecular Weight134.10 g/mol
Exact Mass134.03
IUPAC Name1,3,3-trifluorocyclohexa-1,4-diene
SMILESFC1=CC(F)(F)C=CC1
InChIInChI=1S/C6H5F3/c7-5-2-1-3-6(8,9)4-5/h1,3-4H,2H2
InChIKeyHKHBLGRHVJHGCV-UHFFFAOYSA-N
XLogP2.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.10
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene
CID 68854561
1,3,3,5,6,6-hexafluorocyclohexa-1,4-diene
CID 102247779
1,4-difluorocyclohepta-1,3,5-triene
CID 143120716
1-(3,3-dimethylcyclohexa-1,4-dien-1-yl)-2-fluorobenzene
CID 70140238
2-fluoro-6-methylcyclohexa-1,3-diene
CID 19795139
1,3,5-trifluorocyclohexa-2,4-diene-1-carbonyl chloride
CID 87571777
6,6,7,7-tetrafluorocyclohepta-1,4-diene
CID 100925528
2,2-difluoro-4H-pentalene-1,3-dione
CID 59601118
2-fluorocyclohexa-2,4-dien-1-one
CID 18985424
(1Z)-3,3-difluorocyclooctene
CID 129263045
cyclopentene;1,2,3,3,4,4,5,5-octafluorocyclopentene
CID 155776486
4-fluoro-6-methoxycarbonyl-5,7-dihydrocyclopenta[b]pyridine-6-carboxylic acid
CID 175351421

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trifluorocyclohexa-1,4-diene?
The IUPAC name of 1,3,3-trifluorocyclohexa-1,4-diene (CID 23511548) is 1,3,3-trifluorocyclohexa-1,4-diene.
What is the SMILES notation for 1,3,3-trifluorocyclohexa-1,4-diene?
The canonical SMILES for 1,3,3-trifluorocyclohexa-1,4-diene is FC1=CC(F)(F)C=CC1.
What is the InChIKey of 1,3,3-trifluorocyclohexa-1,4-diene?
The InChIKey is HKHBLGRHVJHGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3/c7-5-2-1-3-6(8,9)4-5/h1,3-4H,2H2.
What are the key properties of 1,3,3-trifluorocyclohexa-1,4-diene?
1,3,3-trifluorocyclohexa-1,4-diene has a molecular weight of 134.10 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trifluorocyclohexa-1,4-diene is sourced from PubChem (CID 23511548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).