4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene

C36H37F5O — CID 134602727

IUPAC4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
SMILESCCCCc1ccc(-c2ccc(OC(F)(F)CCCCCCCc3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C36H37F5O/c1-2-3-9-26-11-14-28(15-12-26)29-16-19-31(20-17-29)42-36(40,41)23-8-6-4-5-7-10-27-13-21-32(34(38)24-27)30-18-22-33(37)35(39)25-30/h11-22,24-25H,2-10,23H2,1H3
InChIKeyWVCFVWYSJTWEQZ-UHFFFAOYSA-N
MW580.68 g/mol
LogP11.34
Rot. Bonds15

About 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene

4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene (PubChem CID 134602727) has the molecular formula C36H37F5O and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
PubChem CID134602727
Molecular FormulaC36H37F5O
Molecular Weight580.68 g/mol
Exact Mass580.28
IUPAC Name4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
SMILESCCCCc1ccc(-c2ccc(OC(F)(F)CCCCCCCc3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C36H37F5O/c1-2-3-9-26-11-14-28(15-12-26)29-16-19-31(20-17-29)42-36(40,41)23-8-6-4-5-7-10-27-13-21-32(34(38)24-27)30-18-22-33(37)35(39)25-30/h11-22,24-25H,2-10,23H2,1H3
InChIKeyWVCFVWYSJTWEQZ-UHFFFAOYSA-N
XLogP11.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 511.34
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-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
CID 59329166
4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile
CID 134602728
1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene
CID 59328591
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
5-[4-[4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-(3,4-difluorophenyl)-1,3-difluorobenzene
CID 59329540
2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328015
1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 59328776
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene?
The IUPAC name of 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene (CID 134602727) is 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene.
What is the SMILES notation for 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene?
The canonical SMILES for 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene is CCCCc1ccc(-c2ccc(OC(F)(F)CCCCCCCc3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene?
The InChIKey is WVCFVWYSJTWEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F5O/c1-2-3-9-26-11-14-28(15-12-26)29-16-19-31(20-17-29)42-36(40,41)23-8-6-4-5-7-10-27-13-21-32(34(38)24-27)30-18-22-33(37)35(39)25-30/h11-22,24-25H,2-10,23H2,1H3.
What are the key properties of 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene?
4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene has a molecular weight of 580.68 g/mol, XLogP of 11.34, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene is sourced from PubChem (CID 134602727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).