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

C32H38F4O2 — CID 70176896

IUPAC1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
SMILESCCCCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C32H38F4O2/c1-3-5-6-7-8-9-10-12-26-15-23-30(24-16-26)38-32(35,36)28-19-17-27(18-20-28)31(33,34)37-29-21-13-25(11-4-2)14-22-29/h13-24H,3-12H2,1-2H3
InChIKeyCRAASELHECDFFT-UHFFFAOYSA-N
MW530.65 g/mol
LogP10.19
Rot. Bonds16

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

1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene (PubChem CID 70176896) has the molecular formula C32H38F4O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene.

Molecular Properties

Compound Name1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
PubChem CID70176896
Molecular FormulaC32H38F4O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC Name1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
SMILESCCCCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C32H38F4O2/c1-3-5-6-7-8-9-10-12-26-15-23-30(24-16-26)38-32(35,36)28-19-17-27(18-20-28)31(33,34)37-29-21-13-25(11-4-2)14-22-29/h13-24H,3-12H2,1-2H3
InChIKeyCRAASELHECDFFT-UHFFFAOYSA-N
XLogP10.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 510.19
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-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-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
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
1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene
CID 20705616
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
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
4-[difluoro-(4-propylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 59933487
2-[difluoro-(4-propylphenyl)methoxy]-6-fluoronaphthalene
CID 139854513

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene?
The IUPAC name of 1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene (CID 70176896) is 1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene.
What is the SMILES notation for 1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene?
The canonical SMILES for 1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene is CCCCCCCCCc1ccc(OC(F)(F)c2ccc(C(F)(F)Oc3ccc(CCC)cc3)cc2)cc1.
What is the InChIKey of 1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene?
The InChIKey is CRAASELHECDFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4O2/c1-3-5-6-7-8-9-10-12-26-15-23-30(24-16-26)38-32(35,36)28-19-17-27(18-20-28)31(33,34)37-29-21-13-25(11-4-2)14-22-29/h13-24H,3-12H2,1-2H3.
What are the key properties of 1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene?
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene has a molecular weight of 530.65 g/mol, XLogP of 10.19, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene is sourced from PubChem (CID 70176896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).