1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene

C22H15F7O — CID 118592629

IUPAC1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(20(26)19(15)25)22(28,29)30-14-10-17(23)21(27)18(24)11-14/h4-11H,2-3H2,1H3
InChIKeySXANYEPMAYAAPE-UHFFFAOYSA-N
MW428.35 g/mol
LogP7.13
Rot. Bonds6

About 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene (PubChem CID 118592629) has the molecular formula C22H15F7O and a molecular weight of 428.35 g/mol. Its IUPAC name is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
PubChem CID118592629
Molecular FormulaC22H15F7O
Molecular Weight428.35 g/mol
Exact Mass428.10
IUPAC Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)cc1
InChIInChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(20(26)19(15)25)22(28,29)30-14-10-17(23)21(27)18(24)11-14/h4-11H,2-3H2,1H3
InChIKeySXANYEPMAYAAPE-UHFFFAOYSA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 57.13
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-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
1-[[4-[(Z)-1,3-difluoroprop-1-enyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118611892
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 118603334
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
1-(4-but-3-enylphenyl)-4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2,3-difluorobenzene
CID 118592670
5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 89280338
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene
CID 134222816
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene (CID 118592629) is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene.
What is the SMILES notation for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The canonical SMILES for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene is CCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)cc1.
What is the InChIKey of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The InChIKey is SXANYEPMAYAAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(20(26)19(15)25)22(28,29)30-14-10-17(23)21(27)18(24)11-14/h4-11H,2-3H2,1H3.
What are the key properties of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene has a molecular weight of 428.35 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene is sourced from PubChem (CID 118592629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).