2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane

C23H16F8O2 — CID 118900621

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane
SMILESCc1cc2ccc(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)OC3)c(F)c2c(F)c1F
InChIInChI=1S/C23H16F8O2/c1-10-6-11-2-4-14(20(27)18(11)22(29)19(10)26)12-3-5-17(32-9-12)23(30,31)33-13-7-15(24)21(28)16(25)8-13/h2,4,6-8,12,17H,3,5,9H2,1H3
InChIKeyZSGPAEXILKRZFU-UHFFFAOYSA-N
MW476.36 g/mol
LogP6.92
Rot. Bonds4

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane (PubChem CID 118900621) has the molecular formula C23H16F8O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane
PubChem CID118900621
Molecular FormulaC23H16F8O2
Molecular Weight476.36 g/mol
Exact Mass476.10
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane
SMILESCc1cc2ccc(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)OC3)c(F)c2c(F)c1F
InChIInChI=1S/C23H16F8O2/c1-10-6-11-2-4-14(20(27)18(11)22(29)19(10)26)12-3-5-17(32-9-12)23(30,31)33-13-7-15(24)21(28)16(25)8-13/h2,4,6-8,12,17H,3,5,9H2,1H3
InChIKeyZSGPAEXILKRZFU-UHFFFAOYSA-N
XLogP6.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane
CID 135223858
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159350
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280423
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 118603335
5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122502084
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159281
2-[(3,4-difluorophenoxy)-difluoromethyl]-5-propyloxolane
CID 58555668
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191
1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene
CID 135223734

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane (CID 118900621) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane is Cc1cc2ccc(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)OC3)c(F)c2c(F)c1F.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane?
The InChIKey is ZSGPAEXILKRZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F8O2/c1-10-6-11-2-4-14(20(27)18(11)22(29)19(10)26)12-3-5-17(32-9-12)23(30,31)33-13-7-15(24)21(28)16(25)8-13/h2,4,6-8,12,17H,3,5,9H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane has a molecular weight of 476.36 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)oxane is sourced from PubChem (CID 118900621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).