5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene

C18H16F6O — CID 54461993

IUPAC5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
SMILESCCCCCc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C18H16F6O/c1-2-3-4-5-11-6-7-13(14(19)8-11)18(23,24)25-12-9-15(20)17(22)16(21)10-12/h6-10H,2-5H2,1H3
InChIKeyXCFYLYIERWUHGO-UHFFFAOYSA-N
MW362.31 g/mol
LogP6.10
Rot. Bonds7

About 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene

5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene (PubChem CID 54461993) has the molecular formula C18H16F6O and a molecular weight of 362.31 g/mol. Its IUPAC name is 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
PubChem CID54461993
Molecular FormulaC18H16F6O
Molecular Weight362.31 g/mol
Exact Mass362.11
IUPAC Name5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
SMILESCCCCCc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C18H16F6O/c1-2-3-4-5-11-6-7-13(14(19)8-11)18(23,24)25-12-9-15(20)17(22)16(21)10-12/h6-10H,2-5H2,1H3
InChIKeyXCFYLYIERWUHGO-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.31
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329443
6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene
CID 139854272
2-[2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129037506
5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037507
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293801
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328163
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]phenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383742
1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene
CID 59328367
5-[4-[difluoro-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 134212584
1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
CID 59329166

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene (CID 54461993) is 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene is CCCCCc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene?
The InChIKey is XCFYLYIERWUHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6O/c1-2-3-4-5-11-6-7-13(14(19)8-11)18(23,24)25-12-9-15(20)17(22)16(21)10-12/h6-10H,2-5H2,1H3.
What are the key properties of 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene?
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene has a molecular weight of 362.31 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 54461993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).