5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene

C23H30F2 — CID 174634608

IUPAC5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2(F)C=CC(c3ccccc3)=CC2F)CC1
InChIInChI=1S/C23H30F2/c1-2-3-5-8-18-11-13-21(14-12-18)23(25)16-15-20(17-22(23)24)19-9-6-4-7-10-19/h4,6-7,9-10,15-18,21-22H,2-3,5,8,11-14H2,1H3
InChIKeyFJRULOOKDQFPQP-UHFFFAOYSA-N
MW344.49 g/mol
LogP7.07
Rot. Bonds6

About 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene

5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene (PubChem CID 174634608) has the molecular formula C23H30F2 and a molecular weight of 344.49 g/mol. Its IUPAC name is 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene
PubChem CID174634608
Molecular FormulaC23H30F2
Molecular Weight344.49 g/mol
Exact Mass344.23
IUPAC Name5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2(F)C=CC(c3ccccc3)=CC2F)CC1
InChIInChI=1S/C23H30F2/c1-2-3-5-8-18-11-13-21(14-12-18)23(25)16-15-20(17-22(23)24)19-9-6-4-7-10-19/h4,6-7,9-10,15-18,21-22H,2-3,5,8,11-14H2,1H3
InChIKeyFJRULOOKDQFPQP-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.49
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene (CID 174634608) is 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene is CCCCCC1CCC(C2(F)C=CC(c3ccccc3)=CC2F)CC1.
What is the InChIKey of 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene?
The InChIKey is FJRULOOKDQFPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2/c1-2-3-5-8-18-11-13-21(14-12-18)23(25)16-15-20(17-22(23)24)19-9-6-4-7-10-19/h4,6-7,9-10,15-18,21-22H,2-3,5,8,11-14H2,1H3.
What are the key properties of 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene?
5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene has a molecular weight of 344.49 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 174634608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).