1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene

C36H46F4O2 — CID 70177776

IUPAC1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
SMILESCCCCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46F4O2/c1-3-5-7-9-10-12-14-16-30-19-27-34(28-20-30)42-36(39,40)32-23-21-31(22-24-32)35(37,38)41-33-25-17-29(18-26-33)15-13-11-8-6-4-2/h17-28H,3-16H2,1-2H3
InChIKeyNNJZRRDIARQCAJ-UHFFFAOYSA-N
MW586.75 g/mol
LogP11.75
Rot. Bonds20

About 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene

1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene (PubChem CID 70177776) has the molecular formula C36H46F4O2 and a molecular weight of 586.75 g/mol. Its IUPAC name is 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene.

Molecular Properties

Compound Name1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
PubChem CID70177776
Molecular FormulaC36H46F4O2
Molecular Weight586.75 g/mol
Exact Mass586.34
IUPAC Name1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
SMILESCCCCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46F4O2/c1-3-5-7-9-10-12-14-16-30-19-27-34(28-20-30)42-36(39,40)32-23-21-31(22-24-32)35(37,38)41-33-25-17-29(18-26-33)15-13-11-8-6-4-2/h17-28H,3-16H2,1-2H3
InChIKeyNNJZRRDIARQCAJ-UHFFFAOYSA-N
XLogP11.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
1-[(4-butylphenoxy)-difluoromethyl]-4-[(4-ethylphenoxy)-difluoromethyl]benzene
CID 70176489
1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene
CID 70176561
butane;1-hexyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474263
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
6-[difluoro-(4-pentylphenyl)methoxy]-2-ethyl-3-fluoronaphthalene
CID 139864159
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
CID 58953112
4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
CID 59329668

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene?
The IUPAC name of 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene (CID 70177776) is 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene.
What is the SMILES notation for 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene?
The canonical SMILES for 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene is CCCCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene?
The InChIKey is NNJZRRDIARQCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F4O2/c1-3-5-7-9-10-12-14-16-30-19-27-34(28-20-30)42-36(39,40)32-23-21-31(22-24-32)35(37,38)41-33-25-17-29(18-26-33)15-13-11-8-6-4-2/h17-28H,3-16H2,1-2H3.
What are the key properties of 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene?
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene has a molecular weight of 586.75 g/mol, XLogP of 11.75, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene is sourced from PubChem (CID 70177776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).