6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene

C17H21F5O — CID 67589298

IUPAC6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESFCCC=CC1CCC(C2(OC(F)(F)F)C=CC=CC2F)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/h1-3,5-6,11,13-15H,4,7-10,12H2
InChIKeyHXAOYKZBRJIJLT-UHFFFAOYSA-N
MW336.34 g/mol
LogP5.45
Rot. Bonds5

About 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene

6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 67589298) has the molecular formula C17H21F5O and a molecular weight of 336.34 g/mol. Its IUPAC name is 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID67589298
Molecular FormulaC17H21F5O
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESFCCC=CC1CCC(C2(OC(F)(F)F)C=CC=CC2F)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/h1-3,5-6,11,13-15H,4,7-10,12H2
InChIKeyHXAOYKZBRJIJLT-UHFFFAOYSA-N
XLogP5.45
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 ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(4-propylcyclohexyl)-5-(1,1,2-trifluoroethoxy)-1H-naphthalene
CID 18411070
3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene
CID 19695391
1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene
CID 19695394
5-fluoro-2-(4-propylcyclohexyl)-5-(trifluoromethoxy)-1H-naphthalene
CID 21870069
5-[4-(5-Fluoropent-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67590185
2-Ethyl-5-[4-(4-propylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67823550
2-Ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67823799
6-fluoro-5-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88301852
5-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 88302365
5-(4-Propylcyclohexyl)-2-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 121476250
3-[Difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene
CID 134174233
5-(4-Methylcyclohexyl)-2-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 137537883

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene (CID 67589298) is 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene is FCCC=CC1CCC(C2(OC(F)(F)F)C=CC=CC2F)CC1.
What is the InChIKey of 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is HXAOYKZBRJIJLT-UHFFFAOYSA-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/h1-3,5-6,11,13-15H,4,7-10,12H2.
What are the key properties of 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene?
6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 336.34 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 67589298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).