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

C29H38F2 — CID 11683281

IUPAC1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C29H38F2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-28(30)29(31)20-27/h14-24H,2-13H2,1H3
InChIKeyHRTSRDFZYBCCMA-UHFFFAOYSA-N
MW424.62 g/mol
LogP9.29
Rot. Bonds7

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

1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene (PubChem CID 11683281) has the molecular formula C29H38F2 and a molecular weight of 424.62 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
PubChem CID11683281
Molecular FormulaC29H38F2
Molecular Weight424.62 g/mol
Exact Mass424.29
IUPAC Name1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C29H38F2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-28(30)29(31)20-27/h14-24H,2-13H2,1H3
InChIKeyHRTSRDFZYBCCMA-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 59.29
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-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene (CID 11683281) is 1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene is CCCCCC1CCC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene?
The InChIKey is HRTSRDFZYBCCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-28(30)29(31)20-27/h14-24H,2-13H2,1H3.
What are the key properties of 1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene?
1,2-difluoro-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene has a molecular weight of 424.62 g/mol, XLogP of 9.29, 7 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-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 11683281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).