2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C22H20F6O — CID 139848307

IUPAC2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/CCc1cc(F)c(C2CCc3cc(OC(F)(F)F)c(F)cc3C2)c(F)c1
InChIInChI=1S/C22H20F6O/c1-2-3-4-5-13-8-18(24)21(19(25)9-13)15-7-6-14-12-20(29-22(26,27)28)17(23)11-16(14)10-15/h2-3,8-9,11-12,15H,4-7,10H2,1H3/b3-2+
InChIKeyNMXSAXAQDFQHFI-NSCUHMNNSA-N
MW414.39 g/mol
LogP6.78
Rot. Bonds5

About 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848307) has the molecular formula C22H20F6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID139848307
Molecular FormulaC22H20F6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/CCc1cc(F)c(C2CCc3cc(OC(F)(F)F)c(F)cc3C2)c(F)c1
InChIInChI=1S/C22H20F6O/c1-2-3-4-5-13-8-18(24)21(19(25)9-13)15-7-6-14-12-20(29-22(26,27)28)17(23)11-16(14)10-15/h2-3,8-9,11-12,15H,4-7,10H2,1H3/b3-2+
InChIKeyNMXSAXAQDFQHFI-NSCUHMNNSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139848307) is 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is C/C=C/CCc1cc(F)c(C2CCc3cc(OC(F)(F)F)c(F)cc3C2)c(F)c1.
What is the InChIKey of 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is NMXSAXAQDFQHFI-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H20F6O/c1-2-3-4-5-13-8-18(24)21(19(25)9-13)15-7-6-14-12-20(29-22(26,27)28)17(23)11-16(14)10-15/h2-3,8-9,11-12,15H,4-7,10H2,1H3/b3-2+.
What are the key properties of 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 414.39 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-7-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).