1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene

C26H25F5O — CID 70176561

IUPAC1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene
SMILESCCCCc1ccc(C(F)(F)Oc2ccc(CCc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H25F5O/c1-2-3-4-19-9-15-23(16-10-19)26(30,31)32-24-17-11-21(12-18-24)6-5-20-7-13-22(14-8-20)25(27,28)29/h7-18H,2-6H2,1H3
InChIKeyVUAYYLFFIKVRRM-UHFFFAOYSA-N
MW448.48 g/mol
LogP7.96
Rot. Bonds9

About 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene

1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene (PubChem CID 70176561) has the molecular formula C26H25F5O and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene
PubChem CID70176561
Molecular FormulaC26H25F5O
Molecular Weight448.48 g/mol
Exact Mass448.18
IUPAC Name1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene
SMILESCCCCc1ccc(C(F)(F)Oc2ccc(CCc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H25F5O/c1-2-3-4-19-9-15-23(16-10-19)26(30,31)32-24-17-11-21(12-18-24)6-5-20-7-13-22(14-8-20)25(27,28)29/h7-18H,2-6H2,1H3
InChIKeyVUAYYLFFIKVRRM-UHFFFAOYSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-butylphenoxy)-difluoromethyl]-4-[(4-ethylphenoxy)-difluoromethyl]benzene
CID 70176489
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-(3-pentoxypropyl)-4-(trifluoromethyl)benzene
CID 91401204
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
1-butyl-4-(triethoxymethyl)benzene
CID 166447467
3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
CID 58953112
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene?
The IUPAC name of 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene (CID 70176561) is 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene is CCCCc1ccc(C(F)(F)Oc2ccc(CCc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene?
The InChIKey is VUAYYLFFIKVRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5O/c1-2-3-4-19-9-15-23(16-10-19)26(30,31)32-24-17-11-21(12-18-24)6-5-20-7-13-22(14-8-20)25(27,28)29/h7-18H,2-6H2,1H3.
What are the key properties of 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene?
1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene has a molecular weight of 448.48 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene is sourced from PubChem (CID 70176561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).