1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene

C16H21F3O — CID 142053242

IUPAC1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene
SMILESCCCC1=CC=C(OC2CCC=C(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H21F3O/c1-2-4-12-7-9-14(10-8-12)20-15-6-3-5-13(11-15)16(17,18)19/h5,7,9,15H,2-4,6,8,10-11H2,1H3
InChIKeyCKJGQOSSOQWPOH-UHFFFAOYSA-N
MW286.34 g/mol
LogP5.45
Rot. Bonds4

About 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene

1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene (PubChem CID 142053242) has the molecular formula C16H21F3O and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene
PubChem CID142053242
Molecular FormulaC16H21F3O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene
SMILESCCCC1=CC=C(OC2CCC=C(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H21F3O/c1-2-4-12-7-9-14(10-8-12)20-15-6-3-5-13(11-15)16(17,18)19/h5,7,9,15H,2-4,6,8,10-11H2,1H3
InChIKeyCKJGQOSSOQWPOH-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.34
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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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene?
The IUPAC name of 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene (CID 142053242) is 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene.
What is the SMILES notation for 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene?
The canonical SMILES for 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene is CCCC1=CC=C(OC2CCC=C(C(F)(F)F)C2)CC1.
What is the InChIKey of 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene?
The InChIKey is CKJGQOSSOQWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O/c1-2-4-12-7-9-14(10-8-12)20-15-6-3-5-13(11-15)16(17,18)19/h5,7,9,15H,2-4,6,8,10-11H2,1H3.
What are the key properties of 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene?
1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene has a molecular weight of 286.34 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[3-(trifluoromethyl)cyclohex-3-en-1-yl]oxycyclohexa-1,3-diene is sourced from PubChem (CID 142053242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).