2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C31H24F8O2 — CID 175685533

IUPAC2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(OC(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H24F8O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-15-25(26(32)16-21)22-17-27(33)29(28(34)18-22)30(35,36)40-23-11-13-24(14-12-23)41-31(37,38)39/h6-18H,2-5H2,1H3
InChIKeyNPAPUMRBTZNJTN-UHFFFAOYSA-N
MW580.52 g/mol
LogP10.20
Rot. Bonds10

About 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 175685533) has the molecular formula C31H24F8O2 and a molecular weight of 580.52 g/mol. Its IUPAC name is 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
PubChem CID175685533
Molecular FormulaC31H24F8O2
Molecular Weight580.52 g/mol
Exact Mass580.16
IUPAC Name2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(OC(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H24F8O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-15-25(26(32)16-21)22-17-27(33)29(28(34)18-22)30(35,36)40-23-11-13-24(14-12-23)41-31(37,38)39/h6-18H,2-5H2,1H3
InChIKeyNPAPUMRBTZNJTN-UHFFFAOYSA-N
XLogP10.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 510.20
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

2-[difluoro-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328486
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366
2-[[4-[3,5-difluoro-4-(1,1,2-trifluoroethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328010
1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 59328776
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328758
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene
CID 59329538
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59329393
2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329168
2-[[4-(1,2-difluoroethenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 123357091

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 175685533) is 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(OC(F)(F)F)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is NPAPUMRBTZNJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F8O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-15-25(26(32)16-21)22-17-27(33)29(28(34)18-22)30(35,36)40-23-11-13-24(14-12-23)41-31(37,38)39/h6-18H,2-5H2,1H3.
What are the key properties of 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 580.52 g/mol, XLogP of 10.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 175685533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).