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

C21H13F7O — CID 118601461

IUPAC1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
SMILESCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C21H13F7O/c1-2-11-5-8-15(19(25)18(11)24)12-3-6-13(7-4-12)21(27,28)29-14-9-16(22)20(26)17(23)10-14/h3-10H,2H2,1H3
InChIKeyURZDWJWUJIMXGA-UHFFFAOYSA-N
MW414.32 g/mol
LogP6.74
Rot. Bonds5

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

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene (PubChem CID 118601461) has the molecular formula C21H13F7O and a molecular weight of 414.32 g/mol. Its IUPAC name is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
PubChem CID118601461
Molecular FormulaC21H13F7O
Molecular Weight414.32 g/mol
Exact Mass414.09
IUPAC Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
SMILESCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C21H13F7O/c1-2-11-5-8-15(19(25)18(11)24)12-3-6-13(7-4-12)21(27,28)29-14-9-16(22)20(26)17(23)10-14/h3-10H,2H2,1H3
InChIKeyURZDWJWUJIMXGA-UHFFFAOYSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 56.74
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

3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118894647
1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 135223820
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713
6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
CID 118894652
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 118601487
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 118603335
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine
CID 118601468
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59328376

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene?
The IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene (CID 118601461) is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene is CCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene?
The InChIKey is URZDWJWUJIMXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7O/c1-2-11-5-8-15(19(25)18(11)24)12-3-6-13(7-4-12)21(27,28)29-14-9-16(22)20(26)17(23)10-14/h3-10H,2H2,1H3.
What are the key properties of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene?
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene has a molecular weight of 414.32 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene is sourced from PubChem (CID 118601461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).