2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene

C22H34F2 — CID 19103603

IUPAC2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCc1ccc(C2CCC(CCCCC)CC2)c(F)c1F
InChIInChI=1S/C22H34F2/c1-3-5-7-9-17-11-13-18(14-12-17)20-16-15-19(10-8-6-4-2)21(23)22(20)24/h15-18H,3-14H2,1-2H3
InChIKeyUQZAQROPMZCQCZ-UHFFFAOYSA-N
MW336.51 g/mol
LogP7.55
Rot. Bonds9

About 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene

2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene (PubChem CID 19103603) has the molecular formula C22H34F2 and a molecular weight of 336.51 g/mol. Its IUPAC name is 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene
PubChem CID19103603
Molecular FormulaC22H34F2
Molecular Weight336.51 g/mol
Exact Mass336.26
IUPAC Name2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCc1ccc(C2CCC(CCCCC)CC2)c(F)c1F
InChIInChI=1S/C22H34F2/c1-3-5-7-9-17-11-13-18(14-12-17)20-16-15-19(10-8-6-4-2)21(23)22(20)24/h15-18H,3-14H2,1-2H3
InChIKeyUQZAQROPMZCQCZ-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.51
LogP ≤ 57.55
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 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene (CID 19103603) is 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene is CCCCCc1ccc(C2CCC(CCCCC)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene?
The InChIKey is UQZAQROPMZCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2/c1-3-5-7-9-17-11-13-18(14-12-17)20-16-15-19(10-8-6-4-2)21(23)22(20)24/h15-18H,3-14H2,1-2H3.
What are the key properties of 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene?
2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene has a molecular weight of 336.51 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-pentyl-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 19103603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).