1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene

C30H34F4O — CID 101067965

IUPAC1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)CCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C30H34F4O/c1-3-5-7-9-21-35-25-16-14-23(15-17-25)22-10-12-24(13-11-22)26-18-19-27(29(32)28(26)31)30(33,34)20-8-6-4-2/h10-19H,3-9,20-21H2,1-2H3
InChIKeyVBKHGQQZPXTOQJ-UHFFFAOYSA-N
MW486.59 g/mol
LogP9.93
Rot. Bonds13

About 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene

1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene (PubChem CID 101067965) has the molecular formula C30H34F4O and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene
PubChem CID101067965
Molecular FormulaC30H34F4O
Molecular Weight486.59 g/mol
Exact Mass486.25
IUPAC Name1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)CCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C30H34F4O/c1-3-5-7-9-21-35-25-16-14-23(15-17-25)22-10-12-24(13-11-22)26-18-19-27(29(32)28(26)31)30(33,34)20-8-6-4-2/h10-19H,3-9,20-21H2,1-2H3
InChIKeyVBKHGQQZPXTOQJ-UHFFFAOYSA-N
XLogP9.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene?
The IUPAC name of 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene (CID 101067965) is 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene.
What is the SMILES notation for 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene?
The canonical SMILES for 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene is CCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)CCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene?
The InChIKey is VBKHGQQZPXTOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4O/c1-3-5-7-9-21-35-25-16-14-23(15-17-25)22-10-12-24(13-11-22)26-18-19-27(29(32)28(26)31)30(33,34)20-8-6-4-2/h10-19H,3-9,20-21H2,1-2H3.
What are the key properties of 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene?
1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene has a molecular weight of 486.59 g/mol, XLogP of 9.93, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene is sourced from PubChem (CID 101067965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).