1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene

C21H31F3 — CID 19702589

IUPAC1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene
SMILESCCCC1CCC(C2CCC(C3(F)C=CCC(F)=C3F)CC2)CC1
InChIInChI=1S/C21H31F3/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)21(24)14-3-5-19(22)20(21)23/h3,14-18H,2,4-13H2,1H3
InChIKeyLSWZQNBBOZIVSK-UHFFFAOYSA-N
MW340.47 g/mol
LogP7.22
Rot. Bonds4

About 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene

1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene (PubChem CID 19702589) has the molecular formula C21H31F3 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene
PubChem CID19702589
Molecular FormulaC21H31F3
Molecular Weight340.47 g/mol
Exact Mass340.24
IUPAC Name1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene
SMILESCCCC1CCC(C2CCC(C3(F)C=CCC(F)=C3F)CC2)CC1
InChIInChI=1S/C21H31F3/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)21(24)14-3-5-19(22)20(21)23/h3,14-18H,2,4-13H2,1H3
InChIKeyLSWZQNBBOZIVSK-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 57.22
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 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene?
The IUPAC name of 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene (CID 19702589) is 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene.
What is the SMILES notation for 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene?
The canonical SMILES for 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene is CCCC1CCC(C2CCC(C3(F)C=CCC(F)=C3F)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene?
The InChIKey is LSWZQNBBOZIVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)21(24)14-3-5-19(22)20(21)23/h3,14-18H,2,4-13H2,1H3.
What are the key properties of 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene?
1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene has a molecular weight of 340.47 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-1,4-diene is sourced from PubChem (CID 19702589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).