1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene

C21H26F2 — CID 20705616

IUPAC1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene
SMILESCCCCCc1ccc(C(F)(F)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C21H26F2/c1-3-5-6-8-18-11-15-20(16-12-18)21(22,23)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3
InChIKeyYEPQSYLIOHQVRV-UHFFFAOYSA-N
MW316.44 g/mol
LogP6.51
Rot. Bonds8

About 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene

1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene (PubChem CID 20705616) has the molecular formula C21H26F2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene
PubChem CID20705616
Molecular FormulaC21H26F2
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene
SMILESCCCCCc1ccc(C(F)(F)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C21H26F2/c1-3-5-6-8-18-11-15-20(16-12-18)21(22,23)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3
InChIKeyYEPQSYLIOHQVRV-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 56.51
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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Related Compounds

1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-tert-butyl-4-undecylbenzene
CID 162402478
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-butyl-4-nonylbenzene
CID 59545302
1-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzene
CID 71656112
[4-[1,1,2,2-tetrafluoro-2-(4-hexylphenyl)ethyl]phenyl] thiohypofluorite
CID 54525557
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene?
The IUPAC name of 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene (CID 20705616) is 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene.
What is the SMILES notation for 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene?
The canonical SMILES for 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene is CCCCCc1ccc(C(F)(F)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene?
The InChIKey is YEPQSYLIOHQVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2/c1-3-5-6-8-18-11-15-20(16-12-18)21(22,23)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3.
What are the key properties of 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene?
1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene has a molecular weight of 316.44 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene is sourced from PubChem (CID 20705616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).