1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol

C25H19F9O2 — CID 87064800

IUPAC1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol
SMILESCCC(O)c1c(C)cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)cc1C
InChIInChI=1S/C25H19F9O2/c1-4-20(35)21-11(2)5-13(6-12(21)3)14-7-16(26)23(17(27)8-14)25(33,34)36-15-9-18(28)22(19(29)10-15)24(30,31)32/h5-10,20,35H,4H2,1-3H3
InChIKeyGTWPEFAJVUARFQ-UHFFFAOYSA-N
MW522.41 g/mol
LogP8.12
Rot. Bonds6

About 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol

1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol (PubChem CID 87064800) has the molecular formula C25H19F9O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol.

Molecular Properties

Compound Name1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol
PubChem CID87064800
Molecular FormulaC25H19F9O2
Molecular Weight522.41 g/mol
Exact Mass522.12
IUPAC Name1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol
SMILESCCC(O)c1c(C)cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)cc1C
InChIInChI=1S/C25H19F9O2/c1-4-20(35)21-11(2)5-13(6-12(21)3)14-7-16(26)23(17(27)8-14)25(33,34)36-15-9-18(28)22(19(29)10-15)24(30,31)32/h5-10,20,35H,4H2,1-3H3
InChIKeyGTWPEFAJVUARFQ-UHFFFAOYSA-N
XLogP8.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
CID 90210819
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid
CID 58444589
[4-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 130462382
2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene
CID 134273829
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 58471577
5-butan-2-yl-2-[1-[4-[difluoro-(3-fluoro-4,5-dimethylphenoxy)methyl]-3-fluoro-5-methylphenyl]ethyl]-1,3-dimethylbenzene
CID 118362464
1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene
CID 59583252
2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328870
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene
CID 122542654

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol?
The IUPAC name of 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol (CID 87064800) is 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol.
What is the SMILES notation for 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol?
The canonical SMILES for 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol is CCC(O)c1c(C)cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2)cc1C.
What is the InChIKey of 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol?
The InChIKey is GTWPEFAJVUARFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F9O2/c1-4-20(35)21-11(2)5-13(6-12(21)3)14-7-16(26)23(17(27)8-14)25(33,34)36-15-9-18(28)22(19(29)10-15)24(30,31)32/h5-10,20,35H,4H2,1-3H3.
What are the key properties of 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol?
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol has a molecular weight of 522.41 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol is sourced from PubChem (CID 87064800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).