1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane

C29H27F3O — CID 145331542

IUPAC1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
SMILESCC.Cc1ccc(OC(F)(F)c2ccc(-c3ccc(-c4ccc(C)cc4)cc3F)cc2)cc1
InChIInChI=1S/C27H21F3O.C2H6/c1-18-3-7-20(8-4-18)22-11-16-25(26(28)17-22)21-9-12-23(13-10-21)27(29,30)31-24-14-5-19(2)6-15-24;1-2/h3-17H,1-2H3;1-2H3
InChIKeyMBVJNMLMQBKAFJ-UHFFFAOYSA-N
MW448.53 g/mol
LogP8.93
Rot. Bonds5

About 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane

1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane (PubChem CID 145331542) has the molecular formula C29H27F3O and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane.

Molecular Properties

Compound Name1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
PubChem CID145331542
Molecular FormulaC29H27F3O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
SMILESCC.Cc1ccc(OC(F)(F)c2ccc(-c3ccc(-c4ccc(C)cc4)cc3F)cc2)cc1
InChIInChI=1S/C27H21F3O.C2H6/c1-18-3-7-20(8-4-18)22-11-16-25(26(28)17-22)21-9-12-23(13-10-21)27(29,30)31-24-14-5-19(2)6-15-24;1-2/h3-17H,1-2H3;1-2H3
InChIKeyMBVJNMLMQBKAFJ-UHFFFAOYSA-N
XLogP8.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
CID 145464102
4-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-2-fluoro-1-methylbenzene
CID 21353267
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 134236074
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59328376
5-[difluoro-(4-methylphenyl)methoxy]-1,3-difluoro-2-methylbenzene
CID 21138604
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
4-[4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenol
CID 134241601
4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
CID 59329668
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane?
The IUPAC name of 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane (CID 145331542) is 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane.
What is the SMILES notation for 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane?
The canonical SMILES for 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane is CC.Cc1ccc(OC(F)(F)c2ccc(-c3ccc(-c4ccc(C)cc4)cc3F)cc2)cc1.
What is the InChIKey of 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane?
The InChIKey is MBVJNMLMQBKAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O.C2H6/c1-18-3-7-20(8-4-18)22-11-16-25(26(28)17-22)21-9-12-23(13-10-21)27(29,30)31-24-14-5-19(2)6-15-24;1-2/h3-17H,1-2H3;1-2H3.
What are the key properties of 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane?
1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane has a molecular weight of 448.53 g/mol, XLogP of 8.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane is sourced from PubChem (CID 145331542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).