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

C28H17F9O — CID 118611915

IUPAC1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2F)cc1
InChIInChI=1S/C28H17F9O/c1-2-3-14-4-6-15(7-5-14)17-8-9-18(24(32)23(17)31)19-10-11-20(26(34)25(19)33)28(36,37)38-16-12-21(29)27(35)22(30)13-16/h4-13H,2-3H2,1H3
InChIKeyQXVADSLNWAGIOY-UHFFFAOYSA-N
MW540.43 g/mol
LogP9.08
Rot. Bonds7

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

1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene (PubChem CID 118611915) has the molecular formula C28H17F9O and a molecular weight of 540.43 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
PubChem CID118611915
Molecular FormulaC28H17F9O
Molecular Weight540.43 g/mol
Exact Mass540.11
IUPAC Name1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2F)cc1
InChIInChI=1S/C28H17F9O/c1-2-3-14-4-6-15(7-5-14)17-8-9-18(24(32)23(17)31)19-10-11-20(26(34)25(19)33)28(36,37)38-16-12-21(29)27(35)22(30)13-16/h4-13H,2-3H2,1H3
InChIKeyQXVADSLNWAGIOY-UHFFFAOYSA-N
XLogP9.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
LogP ≤ 59.08
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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1-[[4-[(Z)-1,3-difluoroprop-1-enyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118611892
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
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-(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
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858881
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene (CID 118611915) is 1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene is CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)c(F)c2F)cc1.
What is the InChIKey of 1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
The InChIKey is QXVADSLNWAGIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F9O/c1-2-3-14-4-6-15(7-5-14)17-8-9-18(24(32)23(17)31)19-10-11-20(26(34)25(19)33)28(36,37)38-16-12-21(29)27(35)22(30)13-16/h4-13H,2-3H2,1H3.
What are the key properties of 1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene has a molecular weight of 540.43 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene is sourced from PubChem (CID 118611915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).