1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene

C17H21F5O — CID 19695394

IUPAC1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene
SMILESFCC/C=C/C1CCC(C2(OC(F)(F)F)C=CCC=C2F)CC1
InChIInChI=1S/C17H21F5O/c18-12-4-2-5-13-7-9-14(10-8-13)16(23-17(20,21)22)11-3-1-6-15(16)19/h2-3,5-6,11,13-14H,1,4,7-10,12H2/b5-2+
InChIKeyHXOOWMKPFDEBGT-GORDUTHDSA-N
MW336.34 g/mol
LogP5.80
Rot. Bonds5

About 1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene

1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene (PubChem CID 19695394) has the molecular formula C17H21F5O and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene
PubChem CID19695394
Molecular FormulaC17H21F5O
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene
SMILESFCC/C=C/C1CCC(C2(OC(F)(F)F)C=CCC=C2F)CC1
InChIInChI=1S/C17H21F5O/c18-12-4-2-5-13-7-9-14(10-8-13)16(23-17(20,21)22)11-3-1-6-15(16)19/h2-3,5-6,11,13-14H,1,4,7-10,12H2/b5-2+
InChIKeyHXOOWMKPFDEBGT-GORDUTHDSA-N
XLogP5.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 55.80
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-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene?
The IUPAC name of 1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene (CID 19695394) is 1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene.
What is the SMILES notation for 1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene?
The canonical SMILES for 1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene is FCC/C=C/C1CCC(C2(OC(F)(F)F)C=CCC=C2F)CC1.
What is the InChIKey of 1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene?
The InChIKey is HXOOWMKPFDEBGT-GORDUTHDSA-N. The full InChI is InChI=1S/C17H21F5O/c18-12-4-2-5-13-7-9-14(10-8-13)16(23-17(20,21)22)11-3-1-6-15(16)19/h2-3,5-6,11,13-14H,1,4,7-10,12H2/b5-2+.
What are the key properties of 1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene?
1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene has a molecular weight of 336.34 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene is sourced from PubChem (CID 19695394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).