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

C32H37F5O — CID 101067968

IUPAC1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)CCCCC)c(F)c3F)cc2)cc1F
InChIInChI=1S/C32H37F5O/c1-3-5-7-8-9-11-21-38-29-19-16-25(22-28(29)33)23-12-14-24(15-13-23)26-17-18-27(31(35)30(26)34)32(36,37)20-10-6-4-2/h12-19,22H,3-11,20-21H2,1-2H3
InChIKeyZWSMOXHQVCAJSJ-UHFFFAOYSA-N
MW532.64 g/mol
LogP10.85
Rot. Bonds15

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

1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene (PubChem CID 101067968) has the molecular formula C32H37F5O and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene
PubChem CID101067968
Molecular FormulaC32H37F5O
Molecular Weight532.64 g/mol
Exact Mass532.28
IUPAC Name1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)CCCCC)c(F)c3F)cc2)cc1F
InChIInChI=1S/C32H37F5O/c1-3-5-7-8-9-11-21-38-29-19-16-25(22-28(29)33)23-12-14-24(15-13-23)26-17-18-27(31(35)30(26)34)32(36,37)20-10-6-4-2/h12-19,22H,3-11,20-21H2,1-2H3
InChIKeyZWSMOXHQVCAJSJ-UHFFFAOYSA-N
XLogP10.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 510.85
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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Related Compounds

1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene
CID 101067965
[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid
CID 58671908
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
CID 125479166
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915
5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane
CID 67741046
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene?
The IUPAC name of 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene (CID 101067968) is 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene.
What is the SMILES notation for 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene?
The canonical SMILES for 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)CCCCC)c(F)c3F)cc2)cc1F.
What is the InChIKey of 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene?
The InChIKey is ZWSMOXHQVCAJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F5O/c1-3-5-7-8-9-11-21-38-29-19-16-25(22-28(29)33)23-12-14-24(15-13-23)26-17-18-27(31(35)30(26)34)32(36,37)20-10-6-4-2/h12-19,22H,3-11,20-21H2,1-2H3.
What are the key properties of 1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene?
1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene has a molecular weight of 532.64 g/mol, XLogP of 10.85, 15 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-(3-fluoro-4-octoxyphenyl)phenyl]benzene is sourced from PubChem (CID 101067968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).