1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene

C26H15F9O3 — CID 54280605

IUPAC1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene
SMILESFC(F)=C(F)Oc1ccc(CC(c2ccc(OC(F)=C(F)F)cc2)c2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C26H15F9O3/c27-21(28)24(33)36-17-7-1-14(2-8-17)13-20(15-3-9-18(10-4-15)37-25(34)22(29)30)16-5-11-19(12-6-16)38-26(35)23(31)32/h1-12,20H,13H2
InChIKeyRQNCXPWHFMKGRS-UHFFFAOYSA-N
MW546.39 g/mol
LogP9.30
Rot. Bonds10

About 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene

1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene (PubChem CID 54280605) has the molecular formula C26H15F9O3 and a molecular weight of 546.39 g/mol. Its IUPAC name is 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene.

Molecular Properties

Compound Name1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene
PubChem CID54280605
Molecular FormulaC26H15F9O3
Molecular Weight546.39 g/mol
Exact Mass546.09
IUPAC Name1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene
SMILESFC(F)=C(F)Oc1ccc(CC(c2ccc(OC(F)=C(F)F)cc2)c2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C26H15F9O3/c27-21(28)24(33)36-17-7-1-14(2-8-17)13-20(15-3-9-18(10-4-15)37-25(34)22(29)30)16-5-11-19(12-6-16)38-26(35)23(31)32/h1-12,20H,13H2
InChIKeyRQNCXPWHFMKGRS-UHFFFAOYSA-N
XLogP9.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.39
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene?
The IUPAC name of 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene (CID 54280605) is 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene.
What is the SMILES notation for 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene?
The canonical SMILES for 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene is FC(F)=C(F)Oc1ccc(CC(c2ccc(OC(F)=C(F)F)cc2)c2ccc(OC(F)=C(F)F)cc2)cc1.
What is the InChIKey of 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene?
The InChIKey is RQNCXPWHFMKGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F9O3/c27-21(28)24(33)36-17-7-1-14(2-8-17)13-20(15-3-9-18(10-4-15)37-25(34)22(29)30)16-5-11-19(12-6-16)38-26(35)23(31)32/h1-12,20H,13H2.
What are the key properties of 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene?
1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene has a molecular weight of 546.39 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]-4-(1,2,2-trifluoroethenoxy)benzene is sourced from PubChem (CID 54280605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).