6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene

C26H17F7O — CID 134554711

IUPAC6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene
SMILESCCCc1cc(F)c(C(F)(F)Oc2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C26H17F7O/c1-2-3-14-10-20(27)23(21(28)11-14)26(32,33)34-18-7-4-15(5-8-18)16-6-9-19-17(12-16)13-22(29)25(31)24(19)30/h4-13H,2-3H2,1H3
InChIKeyHNSMREDJJCDTEA-UHFFFAOYSA-N
MW478.41 g/mol
LogP8.28
Rot. Bonds6

About 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene

6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene (PubChem CID 134554711) has the molecular formula C26H17F7O and a molecular weight of 478.41 g/mol. Its IUPAC name is 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene
PubChem CID134554711
Molecular FormulaC26H17F7O
Molecular Weight478.41 g/mol
Exact Mass478.12
IUPAC Name6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene
SMILESCCCc1cc(F)c(C(F)(F)Oc2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1
InChIInChI=1S/C26H17F7O/c1-2-3-14-10-20(27)23(21(28)11-14)26(32,33)34-18-7-4-15(5-8-18)16-6-9-19-17(12-16)13-22(29)25(31)24(19)30/h4-13H,2-3H2,1H3
InChIKeyHNSMREDJJCDTEA-UHFFFAOYSA-N
XLogP8.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 58.28
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

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
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 134554735
6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-1,2,3-trifluoronaphthalene
CID 139854299
2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-propylbenzene
CID 59329977
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
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-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 134236074
6-[(2,6-difluoro-4-prop-2-enoxyphenyl)-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 139854100
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-6-propylnaphthalene
CID 90180205
6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene
CID 139854272
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366
1,3-difluoro-6-(4-propylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855391

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene (CID 134554711) is 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene is CCCc1cc(F)c(C(F)(F)Oc2ccc(-c3ccc4c(F)c(F)c(F)cc4c3)cc2)c(F)c1.
What is the InChIKey of 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene?
The InChIKey is HNSMREDJJCDTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F7O/c1-2-3-14-10-20(27)23(21(28)11-14)26(32,33)34-18-7-4-15(5-8-18)16-6-9-19-17(12-16)13-22(29)25(31)24(19)30/h4-13H,2-3H2,1H3.
What are the key properties of 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene?
6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene has a molecular weight of 478.41 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]phenyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 134554711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).