3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene

C18H24F4O — CID 19695391

IUPAC3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene
SMILESFCCC/C=C/C1CCC(C2(OC(F)(F)F)C=CCC=C2)CC1
InChIInChI=1S/C18H24F4O/c19-14-6-1-3-7-15-8-10-16(11-9-15)17(23-18(20,21)22)12-4-2-5-13-17/h3-5,7,12-13,15-16H,1-2,6,8-11,14H2/b7-3+
InChIKeyZVZDISNSZATCNX-XVNBXDOJSA-N
MW332.38 g/mol
LogP5.89
Rot. Bonds6

About 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene

3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene (PubChem CID 19695391) has the molecular formula C18H24F4O and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene
PubChem CID19695391
Molecular FormulaC18H24F4O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene
SMILESFCCC/C=C/C1CCC(C2(OC(F)(F)F)C=CCC=C2)CC1
InChIInChI=1S/C18H24F4O/c19-14-6-1-3-7-15-8-10-16(11-9-15)17(23-18(20,21)22)12-4-2-5-13-17/h3-5,7,12-13,15-16H,1-2,6,8-11,14H2/b7-3+
InChIKeyZVZDISNSZATCNX-XVNBXDOJSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene?
The IUPAC name of 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene (CID 19695391) is 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene.
What is the SMILES notation for 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene?
The canonical SMILES for 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene is FCCC/C=C/C1CCC(C2(OC(F)(F)F)C=CCC=C2)CC1.
What is the InChIKey of 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene?
The InChIKey is ZVZDISNSZATCNX-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H24F4O/c19-14-6-1-3-7-15-8-10-16(11-9-15)17(23-18(20,21)22)12-4-2-5-13-17/h3-5,7,12-13,15-16H,1-2,6,8-11,14H2/b7-3+.
What are the key properties of 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene?
3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene has a molecular weight of 332.38 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene is sourced from PubChem (CID 19695391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).