3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene

C26H16F8O — CID 118894647

IUPAC3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
SMILESCCCc1ccc2cc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c(F)c2c1F
InChIInChI=1S/C26H16F8O/c1-2-3-14-4-5-15-10-18(23(30)25(32)21(15)22(14)29)13-6-8-16(9-7-13)26(33,34)35-17-11-19(27)24(31)20(28)12-17/h4-12H,2-3H2,1H3
InChIKeyFOWYAKDRGBLMMD-UHFFFAOYSA-N
MW496.40 g/mol
LogP8.42
Rot. Bonds6

About 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene

3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene (PubChem CID 118894647) has the molecular formula C26H16F8O and a molecular weight of 496.40 g/mol. Its IUPAC name is 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene.

Molecular Properties

Compound Name3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
PubChem CID118894647
Molecular FormulaC26H16F8O
Molecular Weight496.40 g/mol
Exact Mass496.11
IUPAC Name3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
SMILESCCCc1ccc2cc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c(F)c2c1F
InChIInChI=1S/C26H16F8O/c1-2-3-14-4-5-15-10-18(23(30)25(32)21(15)22(14)29)13-6-8-16(9-7-13)26(33,34)35-17-11-19(27)24(31)20(28)12-17/h4-12H,2-3H2,1H3
InChIKeyFOWYAKDRGBLMMD-UHFFFAOYSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 58.42
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-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118900691
5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine
CID 118601468
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene
CID 118894722
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
6-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-difluoromethoxy]-1,2,3,8-tetrafluoronaphthalene
CID 118894652
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
1,2,8-trifluoro-7-pentyl-3-(4-propylphenyl)naphthalene
CID 139861938
1-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenoxy]methyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 135223820
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629

Frequently Asked Questions

What is the IUPAC name of 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
The IUPAC name of 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene (CID 118894647) is 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene.
What is the SMILES notation for 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
The canonical SMILES for 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene is CCCc1ccc2cc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c(F)c2c1F.
What is the InChIKey of 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
The InChIKey is FOWYAKDRGBLMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F8O/c1-2-3-14-4-5-15-10-18(23(30)25(32)21(15)22(14)29)13-6-8-16(9-7-13)26(33,34)35-17-11-19(27)24(31)20(28)12-17/h4-12H,2-3H2,1H3.
What are the key properties of 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene has a molecular weight of 496.40 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene is sourced from PubChem (CID 118894647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).