6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene

C22H18F6O — CID 139854272

IUPAC6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene
SMILESCCCCCc1ccc(C(F)(F)Oc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H18F6O/c1-2-3-4-5-13-6-9-17(18(23)10-13)22(27,28)29-15-7-8-16-14(11-15)12-19(24)21(26)20(16)25/h6-12H,2-5H2,1H3
InChIKeyZPRQVXVBJDBLBE-UHFFFAOYSA-N
MW412.37 g/mol
LogP7.26
Rot. Bonds7

About 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene

6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene (PubChem CID 139854272) has the molecular formula C22H18F6O and a molecular weight of 412.37 g/mol. Its IUPAC name is 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene
PubChem CID139854272
Molecular FormulaC22H18F6O
Molecular Weight412.37 g/mol
Exact Mass412.13
IUPAC Name6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene
SMILESCCCCCc1ccc(C(F)(F)Oc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H18F6O/c1-2-3-4-5-13-6-9-17(18(23)10-13)22(27,28)29-15-7-8-16-14(11-15)12-19(24)21(26)20(16)25/h6-12H,2-5H2,1H3
InChIKeyZPRQVXVBJDBLBE-UHFFFAOYSA-N
XLogP7.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 57.26
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

6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-1,2,3-trifluoronaphthalene
CID 139854299
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 134554735
1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene
CID 139853811
6-[4-[(4-butyl-2,6-difluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene;6-[4-[(4-ethyl-2,6-difluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 160686905
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]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293801
1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene
CID 59328367
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
1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
CID 59329166
2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328015
5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59329136

Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene (CID 139854272) is 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene is CCCCCc1ccc(C(F)(F)Oc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1.
What is the InChIKey of 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene?
The InChIKey is ZPRQVXVBJDBLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6O/c1-2-3-4-5-13-6-9-17(18(23)10-13)22(27,28)29-15-7-8-16-14(11-15)12-19(24)21(26)20(16)25/h6-12H,2-5H2,1H3.
What are the key properties of 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene?
6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene has a molecular weight of 412.37 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139854272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).