3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene

C22H33F3 — CID 19702535

IUPAC3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene
SMILESCCCCC1CCC(C2CCC(C3(F)C=CCC(F)=C3F)CC2)CC1
InChIInChI=1S/C22H33F3/c1-2-3-5-16-7-9-17(10-8-16)18-11-13-19(14-12-18)22(25)15-4-6-20(23)21(22)24/h4,15-19H,2-3,5-14H2,1H3
InChIKeyMHBZAENMFPQSKL-UHFFFAOYSA-N
MW354.50 g/mol
LogP7.61
Rot. Bonds5

About 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene

3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene (PubChem CID 19702535) has the molecular formula C22H33F3 and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene
PubChem CID19702535
Molecular FormulaC22H33F3
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene
SMILESCCCCC1CCC(C2CCC(C3(F)C=CCC(F)=C3F)CC2)CC1
InChIInChI=1S/C22H33F3/c1-2-3-5-16-7-9-17(10-8-16)18-11-13-19(14-12-18)22(25)15-4-6-20(23)21(22)24/h4,15-19H,2-3,5-14H2,1H3
InChIKeyMHBZAENMFPQSKL-UHFFFAOYSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene?
The IUPAC name of 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene (CID 19702535) is 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene.
What is the SMILES notation for 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene?
The canonical SMILES for 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene is CCCCC1CCC(C2CCC(C3(F)C=CCC(F)=C3F)CC2)CC1.
What is the InChIKey of 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene?
The InChIKey is MHBZAENMFPQSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3/c1-2-3-5-16-7-9-17(10-8-16)18-11-13-19(14-12-18)22(25)15-4-6-20(23)21(22)24/h4,15-19H,2-3,5-14H2,1H3.
What are the key properties of 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene?
3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene has a molecular weight of 354.50 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene is sourced from PubChem (CID 19702535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).