1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene

C25H19F9O — CID 118858470

IUPAC1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(CCC(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C25H19F9O/c1-2-3-14-4-6-15(7-5-14)18-9-8-16(22(28)23(18)29)10-11-24(30,31)35-17-12-19(26)21(20(27)13-17)25(32,33)34/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyHUCIVWUCOXDJIY-UHFFFAOYSA-N
MW506.41 g/mol
LogP8.49
Rot. Bonds8

About 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene

1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene (PubChem CID 118858470) has the molecular formula C25H19F9O and a molecular weight of 506.41 g/mol. Its IUPAC name is 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
PubChem CID118858470
Molecular FormulaC25H19F9O
Molecular Weight506.41 g/mol
Exact Mass506.13
IUPAC Name1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(CCC(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C25H19F9O/c1-2-3-14-4-6-15(7-5-14)18-9-8-16(22(28)23(18)29)10-11-24(30,31)35-17-12-19(26)21(20(27)13-17)25(32,33)34/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyHUCIVWUCOXDJIY-UHFFFAOYSA-N
XLogP8.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene
CID 118858718
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenyl]-difluoromethoxy]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 118603340
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene
CID 58995783
1-[difluoro-(4-propylphenyl)methoxy]-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 118601253
2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 118858642
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 58077477
2,3-difluoro-1-[4-(2-fluoro-4-propylphenyl)phenyl]-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 118858770
5-[4-[1,1-difluoro-3-(2-fluoro-4-propylphenyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 59049000

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The IUPAC name of 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene (CID 118858470) is 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene.
What is the SMILES notation for 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The canonical SMILES for 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene is CCCc1ccc(-c2ccc(CCC(F)(F)Oc3cc(F)c(C(F)(F)F)c(F)c3)c(F)c2F)cc1.
What is the InChIKey of 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The InChIKey is HUCIVWUCOXDJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F9O/c1-2-3-14-4-6-15(7-5-14)18-9-8-16(22(28)23(18)29)10-11-24(30,31)35-17-12-19(26)21(20(27)13-17)25(32,33)34/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene has a molecular weight of 506.41 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene is sourced from PubChem (CID 118858470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).