1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene

C23H28F2 — CID 612307

IUPAC1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C23H28F2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(24)23(25)16-21/h10-18H,2-9H2,1H3
InChIKeyNQLHGECGZRJQLF-UHFFFAOYSA-N
MW342.47 g/mol
LogP7.49
Rot. Bonds6

About 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene

1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 612307) has the molecular formula C23H28F2 and a molecular weight of 342.47 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID612307
Molecular FormulaC23H28F2
Molecular Weight342.47 g/mol
Exact Mass342.22
IUPAC Name1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C23H28F2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(24)23(25)16-21/h10-18H,2-9H2,1H3
InChIKeyNQLHGECGZRJQLF-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 57.49
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 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 612307) is 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is NQLHGECGZRJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(24)23(25)16-21/h10-18H,2-9H2,1H3.
What are the key properties of 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 342.47 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 612307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).