1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene

C27H28F4 — CID 143772756

About 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene

1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene (PubChem CID 143772756) has the molecular formula C27H28F4 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene
• PubChem CID: 143772756
• Molecular Formula: C27H28F4
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.21
• IUPAC Name: 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene
• SMILES: CCC1=CC=C(c2ccc(C3=CC=C(C4=CCC(C)CC4)C(F)C3F)cc2)C(F)C1F
• InChI: InChI=1S/C27H28F4/c1-3-17-12-13-21(25(29)24(17)28)19-8-10-20(11-9-19)23-15-14-22(26(30)27(23)31)18-6-4-16(2)5-7-18/h6,8-16,24-27H,3-5,7H2,1-2H3
• InChIKey: AFJSMUVEPOCRIX-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene?

The IUPAC name of 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene (CID 143772756) is 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene.

What is the SMILES notation for 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene?

The canonical SMILES for 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene is CCC1=CC=C(c2ccc(C3=CC=C(C4=CCC(C)CC4)C(F)C3F)cc2)C(F)C1F.

What is the InChIKey of 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene?

The InChIKey is AFJSMUVEPOCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4/c1-3-17-12-13-21(25(29)24(17)28)19-8-10-20(11-9-19)23-15-14-22(26(30)27(23)31)18-6-4-16(2)5-7-18/h6,8-16,24-27H,3-5,7H2,1-2H3.

What are the key properties of 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene?

1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene has a molecular weight of 428.51 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-4-ethyl-5,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 143772756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).