2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene

C24H32ClF3 — CID 19695462

About 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene

2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene (PubChem CID 19695462) has the molecular formula C24H32ClF3 and a molecular weight of 412.97 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
• PubChem CID: 19695462
• Molecular Formula: C24H32ClF3
• Molecular Weight: 412.97 g/mol
• Exact Mass: 412.21
• IUPAC Name: 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
• SMILES: FCC/C=C/C1CCC(C2CCC(CCc3cc(F)c(Cl)c(F)c3)CC2)CC1
• InChI: InChI=1S/C24H32ClF3/c25-24-22(27)15-19(16-23(24)28)5-4-18-8-12-21(13-9-18)20-10-6-17(7-11-20)3-1-2-14-26/h1,3,15-18,20-21H,2,4-14H2/b3-1+
• InChIKey: NBMNPGOVKIXRMR-HNQUOIGGSA-N
• XLogP: 8.08
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.97
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?

The IUPAC name of 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene (CID 19695462) is 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene.

What is the SMILES notation for 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?

The canonical SMILES for 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene is FCC/C=C/C1CCC(C2CCC(CCc3cc(F)c(Cl)c(F)c3)CC2)CC1.

What is the InChIKey of 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?

The InChIKey is NBMNPGOVKIXRMR-HNQUOIGGSA-N. The full InChI is InChI=1S/C24H32ClF3/c25-24-22(27)15-19(16-23(24)28)5-4-18-8-12-21(13-9-18)20-10-6-17(7-11-20)3-1-2-14-26/h1,3,15-18,20-21H,2,4-14H2/b3-1+.

What are the key properties of 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?

2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene has a molecular weight of 412.97 g/mol, XLogP of 8.08, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 19695462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).