1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene

C22H19F3O — CID 90411734

IUPAC1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
SMILESCCCc1ccc(-c2ccc(OCc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C22H19F3O/c1-2-3-15-4-6-17(7-5-15)18-8-10-19(11-9-18)26-14-16-12-20(23)22(25)21(24)13-16/h4-13H,2-3,14H2,1H3
InChIKeyRXMJAUPAVSGTHS-UHFFFAOYSA-N
MW356.39 g/mol
LogP6.30
Rot. Bonds6

About 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene

1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene (PubChem CID 90411734) has the molecular formula C22H19F3O and a molecular weight of 356.39 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
PubChem CID90411734
Molecular FormulaC22H19F3O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
SMILESCCCc1ccc(-c2ccc(OCc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C22H19F3O/c1-2-3-15-4-6-17(7-5-15)18-8-10-19(11-9-18)26-14-16-12-20(23)22(25)21(24)13-16/h4-13H,2-3,14H2,1H3
InChIKeyRXMJAUPAVSGTHS-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 90410644
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
CID 62548043
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
5-(4-butyl-2-fluorophenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene;5-(4-butylphenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(2-fluoro-4-pentylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(2-fluoro-4-propylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(4-pentylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;1,3-difluoro-5-(4-propylphenyl)-2-[(3,4,5-trifluorophenyl)methoxy]benzene;5-(4-ethyl-2-fluorophenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene;5-(4-ethylphenyl)-1,3-difluoro-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 158353997
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
1-ethyl-2,3-difluoro-4-[[4-(3-fluoro-4-propylphenyl)phenoxy]methyl]benzene
CID 70961305
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene (CID 90411734) is 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene is CCCc1ccc(-c2ccc(OCc3cc(F)c(F)c(F)c3)cc2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene?
The InChIKey is RXMJAUPAVSGTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O/c1-2-3-15-4-6-17(7-5-15)18-8-10-19(11-9-18)26-14-16-12-20(23)22(25)21(24)13-16/h4-13H,2-3,14H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene?
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene has a molecular weight of 356.39 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene is sourced from PubChem (CID 90411734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).